(2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C197H228F21N21O20 — CID 160885165

IUPAC(2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=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(N2CC(CCCc3ccc4c(n3)CCCC4)C2)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
InChIInChI=1S/2C29H34F3N3O3.4C28H32F3N3O3.C27H32F3N3O2/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;2*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;28-27(29,30)21-11-8-20(9-12-21)25(26(34)35)33-16-23(17-33)32-14-18(15-32)4-3-6-22-13-10-19-5-1-2-7-24(19)31-22/h2*5-10,19,22,26H,1-4,11-18H2,(H,37,38);2*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);8-13,18,23,25H,1-7,14-17H2,(H,34,35)/t22-,26+;22-,26-;21-,25+;21-,25-;3*25-/m1111100/s1
InChIKeySNNSJIMOOFKCPA-ORUCRFHFSA-N
MW3609.08 g/mol
LogP32.63
Rot. Bonds46

About (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 160885165) has the molecular formula C197H228F21N21O20 and a molecular weight of 3609.08 g/mol. Its IUPAC name is (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID160885165
Molecular FormulaC197H228F21N21O20
Molecular Weight3609.08 g/mol
Exact Mass3606.71
IUPAC Name(2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=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(N2CC(CCCc3ccc4c(n3)CCCC4)C2)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
InChIInChI=1S/2C29H34F3N3O3.4C28H32F3N3O3.C27H32F3N3O2/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;2*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;28-27(29,30)21-11-8-20(9-12-21)25(26(34)35)33-16-23(17-33)32-14-18(15-32)4-3-6-22-13-10-19-5-1-2-7-24(19)31-22/h2*5-10,19,22,26H,1-4,11-18H2,(H,37,38);2*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);8-13,18,23,25H,1-7,14-17H2,(H,34,35)/t22-,26+;22-,26-;21-,25+;21-,25-;3*25-/m1111100/s1
InChIKeySNNSJIMOOFKCPA-ORUCRFHFSA-N
XLogP32.63
TPSA499.11 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003609.08
LogP ≤ 532.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 160885165) is (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is 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(N2CC(CCCc3ccc4c(n3)CCCC4)C2)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.
What is the InChIKey of (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is SNNSJIMOOFKCPA-ORUCRFHFSA-N. The full InChI is InChI=1S/2C29H34F3N3O3.4C28H32F3N3O3.C27H32F3N3O2/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;2*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;28-27(29,30)21-11-8-20(9-12-21)25(26(34)35)33-16-23(17-33)32-14-18(15-32)4-3-6-22-13-10-19-5-1-2-7-24(19)31-22/h2*5-10,19,22,26H,1-4,11-18H2,(H,37,38);2*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);8-13,18,23,25H,1-7,14-17H2,(H,34,35)/t22-,26+;22-,26-;21-,25+;21-,25-;3*25-/m1111100/s1.
What are the key properties of (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
(2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 3609.08 g/mol, XLogP of 32.63, 46 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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;(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-[3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 160885165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).