methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C32H46F3N7O2 — CID 158425485

About methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 158425485) has the molecular formula C32H46F3N7O2 and a molecular weight of 617.76 g/mol. Its IUPAC name is methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 158425485
• Molecular Formula: C32H46F3N7O2
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.37
• IUPAC Name: methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: C.CC1CCN(C(=O)[C@H]2CCC[C@H]2Nc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H42F3N7O2.CH4/c1-20-11-17-41(18-12-20)29(43)24-5-4-6-26(24)37-27-25(31(32,33)34)19-35-30(38-27)36-22-9-7-21(8-10-22)28(42)40(3)23-13-15-39(2)16-14-23;/h7-10,19-20,23-24,26H,4-6,11-18H2,1-3H3,(H2,35,36,37,38);1H4/t24-,26+;/m0./s1
• InChIKey: HAZOMOBHFKOJRF-ZFGDHOEWSA-N
• XLogP: 5.88
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 158425485) is methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is C.CC1CCN(C(=O)[C@H]2CCC[C@H]2Nc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)CC1.

What is the InChIKey of methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is HAZOMOBHFKOJRF-ZFGDHOEWSA-N. The full InChI is InChI=1S/C31H42F3N7O2.CH4/c1-20-11-17-41(18-12-20)29(43)24-5-4-6-26(24)37-27-25(31(32,33)34)19-35-30(38-27)36-22-9-7-21(8-10-22)28(42)40(3)23-13-15-39(2)16-14-23;/h7-10,19-20,23-24,26H,4-6,11-18H2,1-3H3,(H2,35,36,37,38);1H4/t24-,26+;/m0./s1.

What are the key properties of methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 617.76 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N-methyl-4-[[4-[[(1R,2S)-2-(4-methylpiperidine-1-carbonyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 158425485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).