N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide

C24H15Cl6F2N3O2 — CID 134418498

About N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide

N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide (PubChem CID 134418498) has the molecular formula C24H15Cl6F2N3O2 and a molecular weight of 628.12 g/mol. Its IUPAC name is N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
• PubChem CID: 134418498
• Molecular Formula: C24H15Cl6F2N3O2
• Molecular Weight: 628.12 g/mol
• Exact Mass: 624.93
• IUPAC Name: N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
• SMILES: Cc1cc(NC(=O)C2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2c(F)ccc(N)c2F)c1Cl
• InChI: InChI=1S/C24H15Cl6F2N3O2/c1-8-4-10(7-11(18(8)27)22(36)35-21-14(31)2-3-15(33)20(21)32)34-23(37)17-16(24(17,29)30)9-5-12(25)19(28)13(26)6-9/h2-7,16-17H,33H2,1H3,(H,34,37)(H,35,36)/t16-,17?/m0/s1
• InChIKey: ZKUJXZKUHFJWGQ-BHWOMJMDSA-N
• XLogP: 8.25
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.12
LogP ≤ 5	8.25
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

The IUPAC name of N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide (CID 134418498) is N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide.

What is the SMILES notation for N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

The canonical SMILES for N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide is Cc1cc(NC(=O)C2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2c(F)ccc(N)c2F)c1Cl.

What is the InChIKey of N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

The InChIKey is ZKUJXZKUHFJWGQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H15Cl6F2N3O2/c1-8-4-10(7-11(18(8)27)22(36)35-21-14(31)2-3-15(33)20(21)32)34-23(37)17-16(24(17,29)30)9-5-12(25)19(28)13(26)6-9/h2-7,16-17H,33H2,1H3,(H,34,37)(H,35,36)/t16-,17?/m0/s1.

What are the key properties of N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide?

N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide has a molecular weight of 628.12 g/mol, XLogP of 8.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,6-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide is sourced from PubChem (CID 134418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).