4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C32H42F3N5O3 — CID 58201158

About 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58201158) has the molecular formula C32H42F3N5O3 and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 58201158
• Molecular Formula: C32H42F3N5O3
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.32
• IUPAC Name: 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2CC(=O)C2CCC2)n1
• InChI: InChI=1S/C32H42F3N5O3/c1-40-14-12-24(13-15-40)37-30(42)23-10-11-26(29(18-23)43-2)38-31-36-19-25(32(33,34)35)27(39-31)16-21-6-3-4-7-22(21)17-28(41)20-8-5-9-20/h10-11,18-22,24H,3-9,12-17H2,1-2H3,(H,37,42)(H,36,38,39)/t21-,22-/m0/s1
• InChIKey: VXNOBUZYNCQJJI-VXKWHMMOSA-N
• XLogP: 6.18
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58201158) is 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2CC(=O)C2CCC2)n1.

What is the InChIKey of 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is VXNOBUZYNCQJJI-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H42F3N5O3/c1-40-14-12-24(13-15-40)37-30(42)23-10-11-26(29(18-23)43-2)38-31-36-19-25(32(33,34)35)27(39-31)16-21-6-3-4-7-22(21)17-28(41)20-8-5-9-20/h10-11,18-22,24H,3-9,12-17H2,1-2H3,(H,37,42)(H,36,38,39)/t21-,22-/m0/s1.

What are the key properties of 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 601.71 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58201158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).