3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol

About 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol

3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol (PubChem CID 67129681) has the molecular formula C31H46F3NO and a molecular weight of 505.71 g/mol. Its IUPAC name is 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol.

Molecular Properties

Compound Name	3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol
PubChem CID	67129681
Molecular Formula	C31H46F3NO
Molecular Weight	505.71 g/mol
Exact Mass	505.35
IUPAC Name	3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol
SMILES	C=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCC2)C2CCC(C)(C)CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChI	InChI=1S/C31H46F3NO/c1-22(36)20-24-8-13-29(28(21-24)25-9-11-26(12-10-25)31(32,33)34)35(19-16-23-6-4-5-7-23)27-14-17-30(2,3)18-15-27/h9-12,23-24,27-29,36H,1,4-8,13-21H2,2-3H3/t24-,28-,29+/m0/s1
InChIKey	URAMDDACEAHNSK-RVVSJWLRSA-N
XLogP	9.27
TPSA	23.47 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol?

The IUPAC name of 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol (CID 67129681) is 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol.

What is the SMILES notation for 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol?

The canonical SMILES for 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol is C=C(O)C[C@@H]1CC[C@@H](N(CCC2CCCC2)C2CCC(C)(C)CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol?

The InChIKey is URAMDDACEAHNSK-RVVSJWLRSA-N. The full InChI is InChI=1S/C31H46F3NO/c1-22(36)20-24-8-13-29(28(21-24)25-9-11-26(12-10-25)31(32,33)34)35(19-16-23-6-4-5-7-23)27-14-17-30(2,3)18-15-27/h9-12,23-24,27-29,36H,1,4-8,13-21H2,2-3H3/t24-,28-,29+/m0/s1.

What are the key properties of 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol?

3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol has a molecular weight of 505.71 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol is sourced from PubChem (CID 67129681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).