N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C26H34F3N7O2 — CID 67363477

About N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 67363477) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 67363477
• Molecular Formula: C26H34F3N7O2
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.27
• IUPAC Name: N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CC(C)NC(=O)C1CCCC1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H34F3N7O2/c1-15(2)32-24(38)19-4-3-5-21(19)35-22-20(26(27,28)29)14-31-25(36-22)34-17-8-6-16(7-9-17)23(37)33-18-10-12-30-13-11-18/h6-9,14-15,18-19,21,30H,3-5,10-13H2,1-2H3,(H,32,38)(H,33,37)(H2,31,34,35,36)
• InChIKey: WUENHPDSAHEBKS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 120.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 67363477) is N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(C)NC(=O)C1CCCC1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is WUENHPDSAHEBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O2/c1-15(2)32-24(38)19-4-3-5-21(19)35-22-20(26(27,28)29)14-31-25(36-22)34-17-8-6-16(7-9-17)23(37)33-18-10-12-30-13-11-18/h6-9,14-15,18-19,21,30H,3-5,10-13H2,1-2H3,(H,32,38)(H,33,37)(H2,31,34,35,36).

What are the key properties of N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 533.60 g/mol, XLogP of 3.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67363477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).