N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide

C31H36ClFN6O2 — CID 134130592

About N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide

N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide (PubChem CID 134130592) has the molecular formula C31H36ClFN6O2 and a molecular weight of 579.12 g/mol. Its IUPAC name is N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 134130592
• Molecular Formula: C31H36ClFN6O2
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide
• SMILES: Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C31H36ClFN6O2/c1-19-28(32)24(18-25(34)29(19)33)31(41)37-26-17-22(5-8-27(26)39-15-13-38(2)14-16-39)20-3-6-23(7-4-20)36-30(40)21-9-11-35-12-10-21/h3-8,17-18,21,35H,9-16,34H2,1-2H3,(H,36,40)(H,37,41)
• InChIKey: CZWZZEUKNASAHM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide (CID 134130592) is N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide is Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl.

What is the InChIKey of N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide?

The InChIKey is CZWZZEUKNASAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN6O2/c1-19-28(32)24(18-25(34)29(19)33)31(41)37-26-17-22(5-8-27(26)39-15-13-38(2)14-16-39)20-3-6-23(7-4-20)36-30(40)21-9-11-35-12-10-21/h3-8,17-18,21,35H,9-16,34H2,1-2H3,(H,36,40)(H,37,41).

What are the key properties of N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide?

N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide has a molecular weight of 579.12 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 134130592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).