N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide

C24H16Cl4F3N3O2 — CID 140859561

About N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide (PubChem CID 140859561) has the molecular formula C24H16Cl4F3N3O2 and a molecular weight of 577.22 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
• PubChem CID: 140859561
• Molecular Formula: C24H16Cl4F3N3O2
• Molecular Weight: 577.22 g/mol
• Exact Mass: 574.99
• IUPAC Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
• SMILES: Cc1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2ccc(F)c(N)c2F)c1Cl
• InChI: InChI=1S/C24H16Cl4F3N3O2/c1-9-6-11(8-12(19(9)26)22(35)34-16-5-4-15(30)21(32)20(16)31)33-23(36)18-17(24(18,27)28)10-2-3-14(29)13(25)7-10/h2-8,17-18H,32H2,1H3,(H,33,36)(H,34,35)/t17-,18+/m0/s1
• InChIKey: QLUXFWQIEXLADZ-ZWKOTPCHSA-N
• XLogP: 7.08
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.22
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

The IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide (CID 140859561) is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide.

What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide is Cc1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2ccc(F)c(N)c2F)c1Cl.

What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

The InChIKey is QLUXFWQIEXLADZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H16Cl4F3N3O2/c1-9-6-11(8-12(19(9)26)22(35)34-16-5-4-15(30)21(32)20(16)31)33-23(36)18-17(24(18,27)28)10-2-3-14(29)13(25)7-10/h2-8,17-18H,32H2,1H3,(H,33,36)(H,34,35)/t17-,18+/m0/s1.

What are the key properties of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide has a molecular weight of 577.22 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide is sourced from PubChem (CID 140859561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).