(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C225H272F19N21O24 — CID 158641330

IUPAC(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1.CC(F)(F)c1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1.Cc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)c1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C29H34F3N3O3.3C28H32F3N3O3.2C28H36F2N2O3.C27H36N2O3/c2*30-29(31,32)23-8-5-21(6-9-23)26(28(37)38)35-16-13-22(18-35)27(36)34-14-11-19(12-15-34)17-24-10-7-20-3-1-2-4-25(20)33-24;29-28(30,31)22-9-6-20(7-10-22)25(27(36)37)33-14-13-21(17-33)26(35)34-15-18(16-34)5-11-23-12-8-19-3-1-2-4-24(19)32-23;2*29-28(30,31)22-8-5-20(6-9-22)25(27(36)37)34-16-21(17-34)26(35)33-13-11-18(12-14-33)15-23-10-7-19-3-1-2-4-24(19)32-23;2*1-28(29,30)22-13-10-21(11-14-22)26(27(33)34)32-17-16-24(19-32)35-18-6-2-3-8-23-15-12-20-7-4-5-9-25(20)31-23;1-20-8-7-10-22(18-20)26(27(30)31)29-16-15-24(19-29)32-17-6-2-3-11-23-14-13-21-9-4-5-12-25(21)28-23/h2*5-10,19,22,26H,1-4,11-18H2,(H,37,38);6-10,12,18,21,25H,1-5,11,13-17H2,(H,36,37);2*5-10,18,21,25H,1-4,11-17H2,(H,36,37);2*10-15,24,26H,2-9,16-19H2,1H3,(H,33,34);7-8,10,13-14,18,24,26H,2-6,9,11-12,15-17,19H2,1H3,(H,30,31)/t22-,26+;22-,26-;21-,25-;2*25-;24-,26+;24-,26-;24-,26+/m11110111/s1
InChIKeyIAKPQGBCJGYGJK-ZUWBRCNKSA-N
MW4015.74 g/mol
LogP39.67
Rot. Bonds63

About (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 158641330) has the molecular formula C225H272F19N21O24 and a molecular weight of 4015.74 g/mol. Its IUPAC name is (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID158641330
Molecular FormulaC225H272F19N21O24
Molecular Weight4015.74 g/mol
Exact Mass4013.04
IUPAC Name(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1.CC(F)(F)c1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1.Cc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)c1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C29H34F3N3O3.3C28H32F3N3O3.2C28H36F2N2O3.C27H36N2O3/c2*30-29(31,32)23-8-5-21(6-9-23)26(28(37)38)35-16-13-22(18-35)27(36)34-14-11-19(12-15-34)17-24-10-7-20-3-1-2-4-25(20)33-24;29-28(30,31)22-9-6-20(7-10-22)25(27(36)37)33-14-13-21(17-33)26(35)34-15-18(16-34)5-11-23-12-8-19-3-1-2-4-24(19)32-23;2*29-28(30,31)22-8-5-20(6-9-22)25(27(36)37)34-16-21(17-34)26(35)33-13-11-18(12-14-33)15-23-10-7-19-3-1-2-4-24(19)32-23;2*1-28(29,30)22-13-10-21(11-14-22)26(27(33)34)32-17-16-24(19-32)35-18-6-2-3-8-23-15-12-20-7-4-5-9-25(20)31-23;1-20-8-7-10-22(18-20)26(27(30)31)29-16-15-24(19-29)32-17-6-2-3-11-23-14-13-21-9-4-5-12-25(21)28-23/h2*5-10,19,22,26H,1-4,11-18H2,(H,37,38);6-10,12,18,21,25H,1-5,11,13-17H2,(H,36,37);2*5-10,18,21,25H,1-4,11-17H2,(H,36,37);2*10-15,24,26H,2-9,16-19H2,1H3,(H,33,34);7-8,10,13-14,18,24,26H,2-6,9,11-12,15-17,19H2,1H3,(H,30,31)/t22-,26+;22-,26-;21-,25-;2*25-;24-,26+;24-,26-;24-,26+/m11110111/s1
InChIKeyIAKPQGBCJGYGJK-ZUWBRCNKSA-N
XLogP39.67
TPSA556.68 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds63
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004015.74
LogP ≤ 539.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 158641330) is (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is CC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1.CC(F)(F)c1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)cc1.Cc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCCc3ccc4c(n3)CCCC4)C2)c1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.
What is the InChIKey of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is IAKPQGBCJGYGJK-ZUWBRCNKSA-N. The full InChI is InChI=1S/2C29H34F3N3O3.3C28H32F3N3O3.2C28H36F2N2O3.C27H36N2O3/c2*30-29(31,32)23-8-5-21(6-9-23)26(28(37)38)35-16-13-22(18-35)27(36)34-14-11-19(12-15-34)17-24-10-7-20-3-1-2-4-25(20)33-24;29-28(30,31)22-9-6-20(7-10-22)25(27(36)37)33-14-13-21(17-33)26(35)34-15-18(16-34)5-11-23-12-8-19-3-1-2-4-24(19)32-23;2*29-28(30,31)22-8-5-20(6-9-22)25(27(36)37)34-16-21(17-34)26(35)33-13-11-18(12-14-33)15-23-10-7-19-3-1-2-4-24(19)32-23;2*1-28(29,30)22-13-10-21(11-14-22)26(27(33)34)32-17-16-24(19-32)35-18-6-2-3-8-23-15-12-20-7-4-5-9-25(20)31-23;1-20-8-7-10-22(18-20)26(27(30)31)29-16-15-24(19-29)32-17-6-2-3-11-23-14-13-21-9-4-5-12-25(21)28-23/h2*5-10,19,22,26H,1-4,11-18H2,(H,37,38);6-10,12,18,21,25H,1-5,11,13-17H2,(H,36,37);2*5-10,18,21,25H,1-4,11-17H2,(H,36,37);2*10-15,24,26H,2-9,16-19H2,1H3,(H,33,34);7-8,10,13-14,18,24,26H,2-6,9,11-12,15-17,19H2,1H3,(H,30,31)/t22-,26+;22-,26-;21-,25-;2*25-;24-,26+;24-,26-;24-,26+/m11110111/s1.
What are the key properties of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 4015.74 g/mol, XLogP of 39.67, 63 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 158641330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).