4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide

C29H31F3N2O4 — CID 77430678

About 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide

4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide (PubChem CID 77430678) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide
• PubChem CID: 77430678
• Molecular Formula: C29H31F3N2O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide
• SMILES: Cc1ncccc1NC(=O)c1ccc(C2(Cc3ccccc3)CCC(O)(C(F)(F)F)CC2CO)c(CO)c1
• InChI: InChI=1S/C29H31F3N2O4/c1-19-25(8-5-13-33-19)34-26(37)21-9-10-24(22(14-21)17-35)27(15-20-6-3-2-4-7-20)11-12-28(38,29(30,31)32)16-23(27)18-36/h2-10,13-14,23,35-36,38H,11-12,15-18H2,1H3,(H,34,37)
• InChIKey: CDCSWAONBUMYHO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 102.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide?

The IUPAC name of 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide (CID 77430678) is 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide.

What is the SMILES notation for 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide?

The canonical SMILES for 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide is Cc1ncccc1NC(=O)c1ccc(C2(Cc3ccccc3)CCC(O)(C(F)(F)F)CC2CO)c(CO)c1.

What is the InChIKey of 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide?

The InChIKey is CDCSWAONBUMYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-19-25(8-5-13-33-19)34-26(37)21-9-10-24(22(14-21)17-35)27(15-20-6-3-2-4-7-20)11-12-28(38,29(30,31)32)16-23(27)18-36/h2-10,13-14,23,35-36,38H,11-12,15-18H2,1H3,(H,34,37).

What are the key properties of 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide?

4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide has a molecular weight of 528.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)-N-(2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 77430678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).