2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide

C27H12Cl6F9N3O3 — CID 134418956

About 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide

2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide (PubChem CID 134418956) has the molecular formula C27H12Cl6F9N3O3 and a molecular weight of 810.11 g/mol. Its IUPAC name is 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide
• PubChem CID: 134418956
• Molecular Formula: C27H12Cl6F9N3O3
• Molecular Weight: 810.11 g/mol
• Exact Mass: 806.89
• IUPAC Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1F)c1cc(NC(=O)C2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C27H12Cl6F9N3O3/c28-11-2-1-9(43-22(47)17-16(24(17,32)33)8-5-12(29)18(31)13(30)6-8)7-10(11)21(46)44-15-4-3-14(34)20(19(15)35)45-23(48)25(36,37)26(38,39)27(40,41)42/h1-7,16-17H,(H,43,47)(H,44,46)(H,45,48)/t16-,17?/m0/s1
• InChIKey: BWEPENRBJPSOSC-BHWOMJMDSA-N
• XLogP: 10.13
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.11
LogP ≤ 5	10.13
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide (CID 134418956) is 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1F)c1cc(NC(=O)C2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is BWEPENRBJPSOSC-BHWOMJMDSA-N. The full InChI is InChI=1S/C27H12Cl6F9N3O3/c28-11-2-1-9(43-22(47)17-16(24(17,32)33)8-5-12(29)18(31)13(30)6-8)7-10(11)21(46)44-15-4-3-14(34)20(19(15)35)45-23(48)25(36,37)26(38,39)27(40,41)42/h1-7,16-17H,(H,43,47)(H,44,46)(H,45,48)/t16-,17?/m0/s1.

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

2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide has a molecular weight of 810.11 g/mol, XLogP of 10.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)phenyl]benzamide is sourced from PubChem (CID 134418956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).