2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

C26H15Cl4F3N4O3 — CID 134418117

About 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 134418117) has the molecular formula C26H15Cl4F3N4O3 and a molecular weight of 630.24 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 134418117
• Molecular Formula: C26H15Cl4F3N4O3
• Molecular Weight: 630.24 g/mol
• Exact Mass: 627.99
• IUPAC Name: 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: N#CCC(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C26H15Cl4F3N4O3/c27-14-3-2-12(35-25(40)21-20(26(21,29)30)11-1-4-16(31)15(28)9-11)10-13(14)24(39)36-18-6-5-17(32)23(22(18)33)37-19(38)7-8-34/h1-6,9-10,20-21H,7H2,(H,35,40)(H,36,39)(H,37,38)/t20-,21?/m0/s1
• InChIKey: HRJLMYIYXOBENI-BGERDNNASA-N
• XLogP: 7.04
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.24
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 134418117) is 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is N#CCC(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is HRJLMYIYXOBENI-BGERDNNASA-N. The full InChI is InChI=1S/C26H15Cl4F3N4O3/c27-14-3-2-12(35-25(40)21-20(26(21,29)30)11-1-4-16(31)15(28)9-11)10-13(14)24(39)36-18-6-5-17(32)23(22(18)33)37-19(38)7-8-34/h1-6,9-10,20-21H,7H2,(H,35,40)(H,36,39)(H,37,38)/t20-,21?/m0/s1.

What are the key properties of 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 630.24 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[(2-cyanoacetyl)amino]-2,4-difluorophenyl]-5-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 134418117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).