4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide

C33H40F3N3O3 — CID 135329887

About 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide (PubChem CID 135329887) has the molecular formula C33H40F3N3O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 135329887
• Molecular Formula: C33H40F3N3O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(CC(F)(F)F)c4)c3)CC2)cc1C
• InChI: InChI=1S/C33H40F3N3O3/c1-22-16-27(12-15-31(22)42-2)24-8-6-23(7-9-24)19-39(32(41)25-10-13-30(40)14-11-25)29-5-3-4-26(17-29)28-18-37-38(20-28)21-33(34,35)36/h3-5,12,15-18,20,23-25,30,40H,6-11,13-14,19,21H2,1-2H3
• InChIKey: SITKVOQWWUPGGA-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide (CID 135329887) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(CC(F)(F)F)c4)c3)CC2)cc1C.

What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is SITKVOQWWUPGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3O3/c1-22-16-27(12-15-31(22)42-2)24-8-6-23(7-9-24)19-39(32(41)25-10-13-30(40)14-11-25)29-5-3-4-26(17-29)28-18-37-38(20-28)21-33(34,35)36/h3-5,12,15-18,20,23-25,30,40H,6-11,13-14,19,21H2,1-2H3.

What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).