N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide

C32H41F3N6O3 — CID 158138705

About N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide (PubChem CID 158138705) has the molecular formula C32H41F3N6O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide.

Molecular Properties

• Compound Name: N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide
• PubChem CID: 158138705
• Molecular Formula: C32H41F3N6O3
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.32
• IUPAC Name: N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide
• SMILES: C#CCOc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCC[C@@H]3C(=O)NC(C)C)n2)ccc1C(=O)N(C)C1CCN(C)CC1
• InChI: InChI=1S/C32H41F3N6O3/c1-6-16-44-28-18-22(10-11-25(28)30(43)41(5)23-12-14-40(4)15-13-23)38-31-36-19-26(32(33,34)35)27(39-31)17-21-8-7-9-24(21)29(42)37-20(2)3/h1,10-11,18-21,23-24H,7-9,12-17H2,2-5H3,(H,37,42)(H,36,38,39)/t21-,24-/m0/s1
• InChIKey: YLFOESWOYYIODA-URXFXBBRSA-N
• XLogP: 4.90
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide?

The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide (CID 158138705) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide.

What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide?

The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide is C#CCOc1cc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCC[C@@H]3C(=O)NC(C)C)n2)ccc1C(=O)N(C)C1CCN(C)CC1.

What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide?

The InChIKey is YLFOESWOYYIODA-URXFXBBRSA-N. The full InChI is InChI=1S/C32H41F3N6O3/c1-6-16-44-28-18-22(10-11-25(28)30(43)41(5)23-12-14-40(4)15-13-23)38-31-36-19-26(32(33,34)35)27(39-31)17-21-8-7-9-24(21)29(42)37-20(2)3/h1,10-11,18-21,23-24H,7-9,12-17H2,2-5H3,(H,37,42)(H,36,38,39)/t21-,24-/m0/s1.

What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide?

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide has a molecular weight of 614.71 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-prop-2-ynoxybenzamide is sourced from PubChem (CID 158138705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).