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

C24H16Cl5F2N3O2 — CID 134413150

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

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide (PubChem CID 134413150) has the molecular formula C24H16Cl5F2N3O2 and a molecular weight of 593.67 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
• PubChem CID: 134413150
• Molecular Formula: C24H16Cl5F2N3O2
• Molecular Weight: 593.67 g/mol
• Exact Mass: 590.97
• IUPAC Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
• SMILES: CN(C(=O)c1cc(NC(=O)C2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl)c1ccc(F)c(N)c1F
• InChI: InChI=1S/C24H16Cl5F2N3O2/c1-34(17-7-6-16(30)21(32)20(17)31)23(36)12-9-11(3-5-13(12)25)33-22(35)19-18(24(19,28)29)10-2-4-14(26)15(27)8-10/h2-9,18-19H,32H2,1H3,(H,33,35)/t18-,19?/m0/s1
• InChIKey: NXTPJIHPFLXGJS-OYKVQYDMSA-N
• XLogP: 7.31
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
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-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide?

The IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide (CID 134413150) is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide.

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

The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide is CN(C(=O)c1cc(NC(=O)C2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl)c1ccc(F)c(N)c1F.

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

The InChIKey is NXTPJIHPFLXGJS-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H16Cl5F2N3O2/c1-34(17-7-6-16(30)21(32)20(17)31)23(36)12-9-11(3-5-13(12)25)33-22(35)19-18(24(19,28)29)10-2-4-14(26)15(27)8-10/h2-9,18-19H,32H2,1H3,(H,33,35)/t18-,19?/m0/s1.

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

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide has a molecular weight of 593.67 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 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-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide is sourced from PubChem (CID 134413150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).