1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

C31H39ClF2N8O3 — CID 169052208

About 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide

1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (PubChem CID 169052208) has the molecular formula C31H39ClF2N8O3 and a molecular weight of 645.16 g/mol. Its IUPAC name is 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
• PubChem CID: 169052208
• Molecular Formula: C31H39ClF2N8O3
• Molecular Weight: 645.16 g/mol
• Exact Mass: 644.28
• IUPAC Name: 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
• SMILES: Cc1c(F)ccc(C(=O)Nc2c(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c2F)c1Cl
• InChI: InChI=1S/C31H39ClF2N8O3/c1-19-16-41(17-20(2)39(19)4)26-9-8-25(28(34)29(26)36-30(43)22-6-7-23(33)21(3)27(22)32)42-18-24(37-38-42)31(44)35-10-5-11-40-12-14-45-15-13-40/h6-9,18-20H,5,10-17H2,1-4H3,(H,35,44)(H,36,43)/t19-,20+
• InChIKey: KIEYEYDWABLQEO-BGYRXZFFSA-N
• XLogP: 3.74
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.16
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

The IUPAC name of 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide (CID 169052208) is 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

The canonical SMILES for 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is Cc1c(F)ccc(C(=O)Nc2c(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)c2F)c1Cl.

What is the InChIKey of 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

The InChIKey is KIEYEYDWABLQEO-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H39ClF2N8O3/c1-19-16-41(17-20(2)39(19)4)26-9-8-25(28(34)29(26)36-30(43)22-6-7-23(33)21(3)27(22)32)42-18-24(37-38-42)31(44)35-10-5-11-40-12-14-45-15-13-40/h6-9,18-20H,5,10-17H2,1-4H3,(H,35,44)(H,36,43)/t19-,20+.

What are the key properties of 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide?

1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide has a molecular weight of 645.16 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 169052208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).