(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C163H203ClF6N16O18 — CID 158583456

IUPAC(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCCc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.CCc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.CCc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C28H32F3N3O3.C27H32ClN3O3.2C27H36N2O3.C26H35N3O3/c2*29-28(30,31)22-8-5-20(6-9-22)25(27(36)37)34-16-13-21(17-34)26(35)33-14-11-19(12-15-33)24-10-7-18-3-1-2-4-23(18)32-24;28-22-8-5-20(6-9-22)25(27(33)34)31-16-13-21(17-31)26(32)30-14-11-19(12-15-30)24-10-7-18-3-1-2-4-23(18)29-24;2*1-2-20-10-12-22(13-11-20)26(27(30)31)29-17-16-24(19-29)32-18-6-5-8-23-15-14-21-7-3-4-9-25(21)28-23;1-2-19-7-5-8-21(17-19)24(26(30)31)29-15-13-23(18-29)32-16-4-3-10-22-12-11-20-9-6-14-27-25(20)28-22/h2*5-10,19,21,25H,1-4,11-17H2,(H,36,37);5-10,19,21,25H,1-4,11-17H2,(H,33,34);2*10-15,24,26H,2-9,16-19H2,1H3,(H,30,31);5,7-8,11-12,17,23-24H,2-4,6,9-10,13-16,18H2,1H3,(H,27,28)(H,30,31)/t21-,25+;2*21-,25-;24-,26+;24-,26-;23-,24+/m111111/s1
InChIKeyHTNNOCNLWSEQDU-AIIKYGEVSA-N
MW2823.95 g/mol
LogP27.90
Rot. Bonds45

About (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 158583456) has the molecular formula C163H203ClF6N16O18 and a molecular weight of 2823.95 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID158583456
Molecular FormulaC163H203ClF6N16O18
Molecular Weight2823.95 g/mol
Exact Mass2821.51
IUPAC Name(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCCc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.CCc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.CCc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C28H32F3N3O3.C27H32ClN3O3.2C27H36N2O3.C26H35N3O3/c2*29-28(30,31)22-8-5-20(6-9-22)25(27(36)37)34-16-13-21(17-34)26(35)33-14-11-19(12-15-33)24-10-7-18-3-1-2-4-23(18)32-24;28-22-8-5-20(6-9-22)25(27(33)34)31-16-13-21(17-31)26(32)30-14-11-19(12-15-30)24-10-7-18-3-1-2-4-23(18)29-24;2*1-2-20-10-12-22(13-11-20)26(27(30)31)29-17-16-24(19-29)32-18-6-5-8-23-15-14-21-7-3-4-9-25(21)28-23;1-2-19-7-5-8-21(17-19)24(26(30)31)29-15-13-23(18-29)32-16-4-3-10-22-12-11-20-9-6-14-27-25(20)28-22/h2*5-10,19,21,25H,1-4,11-17H2,(H,36,37);5-10,19,21,25H,1-4,11-17H2,(H,33,34);2*10-15,24,26H,2-9,16-19H2,1H3,(H,30,31);5,7-8,11-12,17,23-24H,2-4,6,9-10,13-16,18H2,1H3,(H,27,28)(H,30,31)/t21-,25+;2*21-,25-;24-,26+;24-,26-;23-,24+/m111111/s1
InChIKeyHTNNOCNLWSEQDU-AIIKYGEVSA-N
XLogP27.90
TPSA421.23 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002823.95
LogP ≤ 527.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)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 (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 158583456) is (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is CCc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.CCc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.CCc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)CCCC4)CC2)C1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is HTNNOCNLWSEQDU-AIIKYGEVSA-N. The full InChI is InChI=1S/2C28H32F3N3O3.C27H32ClN3O3.2C27H36N2O3.C26H35N3O3/c2*29-28(30,31)22-8-5-20(6-9-22)25(27(36)37)34-16-13-21(17-34)26(35)33-14-11-19(12-15-33)24-10-7-18-3-1-2-4-23(18)32-24;28-22-8-5-20(6-9-22)25(27(33)34)31-16-13-21(17-31)26(32)30-14-11-19(12-15-30)24-10-7-18-3-1-2-4-23(18)29-24;2*1-2-20-10-12-22(13-11-20)26(27(30)31)29-17-16-24(19-29)32-18-6-5-8-23-15-14-21-7-3-4-9-25(21)28-23;1-2-19-7-5-8-21(17-19)24(26(30)31)29-15-13-23(18-29)32-16-4-3-10-22-12-11-20-9-6-14-27-25(20)28-22/h2*5-10,19,21,25H,1-4,11-17H2,(H,36,37);5-10,19,21,25H,1-4,11-17H2,(H,33,34);2*10-15,24,26H,2-9,16-19H2,1H3,(H,30,31);5,7-8,11-12,17,23-24H,2-4,6,9-10,13-16,18H2,1H3,(H,27,28)(H,30,31)/t21-,25+;2*21-,25-;24-,26+;24-,26-;23-,24+/m111111/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
(2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 2823.95 g/mol, XLogP of 27.90, 45 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(4-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 158583456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).