(5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid

C41H38ClF3N2O5 — CID 171469787

About (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid

(5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid (PubChem CID 171469787) has the molecular formula C41H38ClF3N2O5 and a molecular weight of 731.21 g/mol. Its IUPAC name is (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
• PubChem CID: 171469787
• Molecular Formula: C41H38ClF3N2O5
• Molecular Weight: 731.21 g/mol
• Exact Mass: 730.24
• IUPAC Name: (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CCN(CCc2ccccc2OCC2(C(F)(F)F)C=CC(c3ccccc3)=CC2Cl)[C@H]2CCCc3nc(C(=O)O)ccc32)cc1
• InChI: InChI=1S/C41H38ClF3N2O5/c42-37-25-31(28-7-2-1-3-8-28)19-22-40(37,41(43,44)45)26-52-36-12-5-4-9-29(36)21-24-47(23-20-27-13-15-30(16-14-27)38(48)49)35-11-6-10-33-32(35)17-18-34(46-33)39(50)51/h1-5,7-9,12-19,22,25,35,37H,6,10-11,20-21,23-24,26H2,(H,48,49)(H,50,51)/t35-,37?,40?/m0/s1
• InChIKey: KZCLEAFFZDKLCD-ITDMGYIVSA-N
• XLogP: 8.83
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.21
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?

The IUPAC name of (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid (CID 171469787) is (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid.

What is the SMILES notation for (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?

The canonical SMILES for (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid is O=C(O)c1ccc(CCN(CCc2ccccc2OCC2(C(F)(F)F)C=CC(c3ccccc3)=CC2Cl)[C@H]2CCCc3nc(C(=O)O)ccc32)cc1.

What is the InChIKey of (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?

The InChIKey is KZCLEAFFZDKLCD-ITDMGYIVSA-N. The full InChI is InChI=1S/C41H38ClF3N2O5/c42-37-25-31(28-7-2-1-3-8-28)19-22-40(37,41(43,44)45)26-52-36-12-5-4-9-29(36)21-24-47(23-20-27-13-15-30(16-14-27)38(48)49)35-11-6-10-33-32(35)17-18-34(46-33)39(50)51/h1-5,7-9,12-19,22,25,35,37H,6,10-11,20-21,23-24,26H2,(H,48,49)(H,50,51)/t35-,37?,40?/m0/s1.

What are the key properties of (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?

(5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 731.21 g/mol, XLogP of 8.83, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-(4-carboxyphenyl)ethyl-[2-[2-[[6-chloro-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 171469787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).