2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

C31H43F6NO4 — CID 53344778

About 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 53344778) has the molecular formula C31H43F6NO4 and a molecular weight of 607.68 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 53344778
• Molecular Formula: C31H43F6NO4
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.31
• IUPAC Name: 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C29H42F3NO2.C2HF3O2/c30-29(31,32)25-13-11-24(12-14-25)26-18-23(19-28(34)35)10-15-27(26)33(20-22-8-4-5-9-22)17-16-21-6-2-1-3-7-21;3-2(4,5)1(6)7/h11-14,21-23,26-27H,1-10,15-20H2,(H,34,35);(H,6,7)/t23-,26+,27-;/m1./s1
• InChIKey: CZPREQDVAISRFQ-ZUVBFIPGSA-N
• XLogP: 8.53
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (CID 53344778) is 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCCC2)CC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CZPREQDVAISRFQ-ZUVBFIPGSA-N. The full InChI is InChI=1S/C29H42F3NO2.C2HF3O2/c30-29(31,32)25-13-11-24(12-14-25)26-18-23(19-28(34)35)10-15-27(26)33(20-22-8-4-5-9-22)17-16-21-6-2-1-3-7-21;3-2(4,5)1(6)7/h11-14,21-23,26-27H,1-10,15-20H2,(H,34,35);(H,6,7)/t23-,26+,27-;/m1./s1.

What are the key properties of 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?

2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 607.68 g/mol, XLogP of 8.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53344778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).