2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide

C25H13Cl6F4N3O3 — CID 140859531

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide (PubChem CID 140859531) has the molecular formula C25H13Cl6F4N3O3 and a molecular weight of 692.11 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
• PubChem CID: 140859531
• Molecular Formula: C25H13Cl6F4N3O3
• Molecular Weight: 692.11 g/mol
• Exact Mass: 688.90
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
• SMILES: O=C(Nc1cc(NC(=O)C(F)F)c(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H13Cl6F4N3O3/c26-11-2-1-9(36-23(40)19-18(25(19,30)31)8-3-12(27)20(29)13(28)4-8)5-10(11)22(39)37-16-7-17(15(33)6-14(16)32)38-24(41)21(34)35/h1-7,18-19,21H,(H,36,40)(H,37,39)(H,38,41)/t18-,19+/m0/s1
• InChIKey: QAKVFTGLGIDFOA-RBUKOAKNSA-N
• XLogP: 8.56
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.11
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide (CID 140859531) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide is O=C(Nc1cc(NC(=O)C(F)F)c(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is QAKVFTGLGIDFOA-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H13Cl6F4N3O3/c26-11-2-1-9(36-23(40)19-18(25(19,30)31)8-3-12(27)20(29)13(28)4-8)5-10(11)22(39)37-16-7-17(15(33)6-14(16)32)38-24(41)21(34)35/h1-7,18-19,21H,(H,36,40)(H,37,39)(H,38,41)/t18-,19+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide has a molecular weight of 692.11 g/mol, XLogP of 8.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[5-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 140859531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).