N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide

C27H30ClFN4O4 — CID 167167101

About N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide

N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide (PubChem CID 167167101) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
• PubChem CID: 167167101
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
• SMILES: COc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCC/N=C(/N)CF)C(=O)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H30ClFN4O4/c1-36-23-7-3-5-18-13-21(24(37-2)14-20(18)23)26(34)33-22(6-4-12-31-25(30)15-29)27(35)32-16-17-8-10-19(28)11-9-17/h3,5,7-11,13-14,22H,4,6,12,15-16H2,1-2H3,(H2,30,31)(H,32,35)(H,33,34)/t22-/m0/s1
• InChIKey: VYEQVJHFWSFAFJ-QFIPXVFZSA-N
• XLogP: 4.03
• TPSA: 115.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide (CID 167167101) is N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide is COc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCC/N=C(/N)CF)C(=O)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?

The InChIKey is VYEQVJHFWSFAFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-36-23-7-3-5-18-13-21(24(37-2)14-20(18)23)26(34)33-22(6-4-12-31-25(30)15-29)27(35)32-16-17-8-10-19(28)11-9-17/h3,5,7-11,13-14,22H,4,6,12,15-16H2,1-2H3,(H2,30,31)(H,32,35)(H,33,34)/t22-/m0/s1.

What are the key properties of N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide?

N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide has a molecular weight of 529.01 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-chlorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide is sourced from PubChem (CID 167167101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).