2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid

C32H36F7N3O4 — CID 135353834

About 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid

2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid (PubChem CID 135353834) has the molecular formula C32H36F7N3O4 and a molecular weight of 659.64 g/mol. Its IUPAC name is 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid
• PubChem CID: 135353834
• Molecular Formula: C32H36F7N3O4
• Molecular Weight: 659.64 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid
• SMILES: Cc1cc(F)ccc1C1CN(C(=O)C2CCC(CC(=O)O)CC2)CCN1C(=O)NC[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H36F7N3O4/c1-18-11-25(33)7-8-26(18)27-17-41(29(45)21-5-3-20(4-6-21)12-28(43)44)9-10-42(27)30(46)40-16-19(2)22-13-23(31(34,35)36)15-24(14-22)32(37,38)39/h7-8,11,13-15,19-21,27H,3-6,9-10,12,16-17H2,1-2H3,(H,40,46)(H,43,44)/t19-,20?,21?,27?/m0/s1
• InChIKey: ZVFJPUWZRLFMRH-AGYJPAAGSA-N
• XLogP: 7.15
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid (CID 135353834) is 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid is Cc1cc(F)ccc1C1CN(C(=O)C2CCC(CC(=O)O)CC2)CCN1C(=O)NC[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid?

The InChIKey is ZVFJPUWZRLFMRH-AGYJPAAGSA-N. The full InChI is InChI=1S/C32H36F7N3O4/c1-18-11-25(33)7-8-26(18)27-17-41(29(45)21-5-3-20(4-6-21)12-28(43)44)9-10-42(27)30(46)40-16-19(2)22-13-23(31(34,35)36)15-24(14-22)32(37,38)39/h7-8,11,13-15,19-21,27H,3-6,9-10,12,16-17H2,1-2H3,(H,40,46)(H,43,44)/t19-,20?,21?,27?/m0/s1.

What are the key properties of 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid?

2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid has a molecular weight of 659.64 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid is sourced from PubChem (CID 135353834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).