sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

C41H35ClF3N2NaO5 — CID 168967495

About sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (PubChem CID 168967495) has the molecular formula C41H35ClF3N2NaO5 and a molecular weight of 751.18 g/mol. Its IUPAC name is sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
• PubChem CID: 168967495
• Molecular Formula: C41H35ClF3N2NaO5
• Molecular Weight: 751.18 g/mol
• Exact Mass: 750.21
• IUPAC Name: sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
• SMILES: O=C(O)c1ccc(CCN(CCc2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2Cl)[C@@H]2CCCc3nc(C(=O)[O-])ccc32)cc1.[Na+]
• InChI: InChI=1S/C41H36ClF3N2O5.Na/c42-34-24-30(27-14-16-32(17-15-27)41(43,44)45)12-13-31(34)25-52-38-7-2-1-4-28(38)21-23-47(22-20-26-8-10-29(11-9-26)39(48)49)37-6-3-5-35-33(37)18-19-36(46-35)40(50)51;/h1-2,4,7-19,24,37H,3,5-6,20-23,25H2,(H,48,49)(H,50,51);/q;+1/p-1/t37-;/m1./s1
• InChIKey: CTLNMWIWJIUGLT-GKEJWYBXSA-M
• XLogP: 5.23
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.18
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

The IUPAC name of sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (CID 168967495) is sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.

What is the SMILES notation for sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

The canonical SMILES for sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is O=C(O)c1ccc(CCN(CCc2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2Cl)[C@@H]2CCCc3nc(C(=O)[O-])ccc32)cc1.[Na+].

What is the InChIKey of sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

The InChIKey is CTLNMWIWJIUGLT-GKEJWYBXSA-M. The full InChI is InChI=1S/C41H36ClF3N2O5.Na/c42-34-24-30(27-14-16-32(17-15-27)41(43,44)45)12-13-31(34)25-52-38-7-2-1-4-28(38)21-23-47(22-20-26-8-10-29(11-9-26)39(48)49)37-6-3-5-35-33(37)18-19-36(46-35)40(50)51;/h1-2,4,7-19,24,37H,3,5-6,20-23,25H2,(H,48,49)(H,50,51);/q;+1/p-1/t37-;/m1./s1.

What are the key properties of sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?

sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate has a molecular weight of 751.18 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 168967495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).