2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid

C31H29F9N2O3 — CID 11585468

About 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid

2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid (PubChem CID 11585468) has the molecular formula C31H29F9N2O3 and a molecular weight of 648.57 g/mol. Its IUPAC name is 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid
• PubChem CID: 11585468
• Molecular Formula: C31H29F9N2O3
• Molecular Weight: 648.57 g/mol
• Exact Mass: 648.20
• IUPAC Name: 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid
• SMILES: CCC1CC(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)C1CCC(CC(=O)O)CC1
• InChI: InChI=1S/C31H29F9N2O3/c1-2-22-14-23(25(15-41)18-10-20(30(35,36)37)12-21(11-18)31(38,39)40)24-13-19(29(32,33)34)7-8-26(24)42(22)28(45)17-5-3-16(4-6-17)9-27(43)44/h7-8,10-13,16-17,22-23,25H,2-6,9,14H2,1H3,(H,43,44)
• InChIKey: KZEBLGSQAZCQSN-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid (CID 11585468) is 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid is CCC1CC(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)C1CCC(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid?

The InChIKey is KZEBLGSQAZCQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F9N2O3/c1-2-22-14-23(25(15-41)18-10-20(30(35,36)37)12-21(11-18)31(38,39)40)24-13-19(29(32,33)34)7-8-26(24)42(22)28(45)17-5-3-16(4-6-17)9-27(43)44/h7-8,10-13,16-17,22-23,25H,2-6,9,14H2,1H3,(H,43,44).

What are the key properties of 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid?

2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid has a molecular weight of 648.57 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetic acid is sourced from PubChem (CID 11585468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).