4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide

C31H38FN5O2 — CID 150328036

About 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide

4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide (PubChem CID 150328036) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide
• PubChem CID: 150328036
• Molecular Formula: C31H38FN5O2
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.30
• IUPAC Name: 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1ccc(N(NC(=O)c2ccccc2F)C2CCN(Cc3ccccn3)CC2)cc1)C(C)C
• InChI: InChI=1S/C31H38FN5O2/c1-22(2)36(23(3)4)31(39)24-12-14-26(15-13-24)37(34-30(38)28-10-5-6-11-29(28)32)27-16-19-35(20-17-27)21-25-9-7-8-18-33-25/h5-15,18,22-23,27H,16-17,19-21H2,1-4H3,(H,34,38)
• InChIKey: GPBASRVZQDUMAP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide (CID 150328036) is 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccc(N(NC(=O)c2ccccc2F)C2CCN(Cc3ccccn3)CC2)cc1)C(C)C.

What is the InChIKey of 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide?

The InChIKey is GPBASRVZQDUMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-22(2)36(23(3)4)31(39)24-12-14-26(15-13-24)37(34-30(38)28-10-5-6-11-29(28)32)27-16-19-35(20-17-27)21-25-9-7-8-18-33-25/h5-15,18,22-23,27H,16-17,19-21H2,1-4H3,(H,34,38).

What are the key properties of 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide?

4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide has a molecular weight of 531.68 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2-fluorobenzoyl)amino]-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 150328036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).