(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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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

C143H172F15N15O12 — CID 157282422

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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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 157282422) has the molecular formula C143H172F15N15O12 and a molecular weight of 2578.01 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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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: 157282422
• Molecular Formula: C143H172F15N15O12
• Molecular Weight: 2578.01 g/mol
• Exact Mass: 2576.31
• 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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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
• SMILES: CC([C@@H]1CCN([C@@H](C(=O)O)c2ccc(C(F)(F)F)cc2)C1)N1CCC(Cc2ccc3c(n2)CCCC3)CC1.CC([C@@H]1CCN([C@H](C(=O)O)c2ccc(C(F)(F)F)cc2)C1)N1CCC(Cc2ccc3c(n2)CCCC3)CC1.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(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
• InChI: InChI=1S/2C30H38F3N3O2.2C28H32F3N3O3.C27H32F3N3O2/c2*1-20(35-15-12-21(13-16-35)18-26-11-8-22-4-2-3-5-27(22)34-26)24-14-17-36(19-24)28(29(37)38)23-6-9-25(10-7-23)30(31,32)33;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;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*6-11,20-21,24,28H,2-5,12-19H2,1H3,(H,37,38);2*6-10,12,18,21,25H,1-5,11,13-17H2,(H,36,37);8-13,18,23,25H,1-7,14-17H2,(H,34,35)/t20?,24-,28+;20?,24-,28-;21-,25+;21-,25-;25-/m11110/s1
• InChIKey: AZUZYMNGJJINHG-XBJMVODGSA-N
• XLogP: 25.32
• TPSA: 317.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2578.01
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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 157282422) 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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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 CC([C@@H]1CCN([C@@H](C(=O)O)c2ccc(C(F)(F)F)cc2)C1)N1CCC(Cc2ccc3c(n2)CCCC3)CC1.CC([C@@H]1CCN([C@H](C(=O)O)c2ccc(C(F)(F)F)cc2)C1)N1CCC(Cc2ccc3c(n2)CCCC3)CC1.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(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.

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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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 AZUZYMNGJJINHG-XBJMVODGSA-N. The full InChI is InChI=1S/2C30H38F3N3O2.2C28H32F3N3O3.C27H32F3N3O2/c2*1-20(35-15-12-21(13-16-35)18-26-11-8-22-4-2-3-5-27(22)34-26)24-14-17-36(19-24)28(29(37)38)23-6-9-25(10-7-23)30(31,32)33;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;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*6-11,20-21,24,28H,2-5,12-19H2,1H3,(H,37,38);2*6-10,12,18,21,25H,1-5,11,13-17H2,(H,36,37);8-13,18,23,25H,1-7,14-17H2,(H,34,35)/t20?,24-,28+;20?,24-,28-;21-,25+;21-,25-;25-/m11110/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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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 2578.01 g/mol, XLogP of 25.32, 36 rotatable bonds, 5 hydrogen bond donors, and 20 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;(2R)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[1-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]ethyl]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 157282422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).