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

C28H40F3N7O2 — CID 158698193

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

methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 158698193) has the molecular formula C28H40F3N7O2 and a molecular weight of 563.67 g/mol. Its IUPAC name is methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158698193
• Molecular Formula: C28H40F3N7O2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.32
• IUPAC Name: methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: C.CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H36F3N7O2.CH4/c1-16(2)32-25(39)20-5-4-6-22(20)35-23-21(27(28,29)30)15-31-26(36-23)34-18-9-7-17(8-10-18)24(38)33-19-11-13-37(3)14-12-19;/h7-10,15-16,19-20,22H,4-6,11-14H2,1-3H3,(H,32,39)(H,33,38)(H2,31,34,35,36);1H4/t20-,22+;/m0./s1
• InChIKey: IHFAJQKSVUUUPW-IKGOIYPNSA-N
• XLogP: 4.80
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 158698193) is methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C.CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)ncc1C(F)(F)F.

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

The InChIKey is IHFAJQKSVUUUPW-IKGOIYPNSA-N. The full InChI is InChI=1S/C27H36F3N7O2.CH4/c1-16(2)32-25(39)20-5-4-6-22(20)35-23-21(27(28,29)30)15-31-26(36-23)34-18-9-7-17(8-10-18)24(38)33-19-11-13-37(3)14-12-19;/h7-10,15-16,19-20,22H,4-6,11-14H2,1-3H3,(H,32,39)(H,33,38)(H2,31,34,35,36);1H4/t20-,22+;/m0./s1.

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

methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 563.67 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158698193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).