2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide

C21H14Cl6F2N2O2 — CID 122615414

About 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide (PubChem CID 122615414) has the molecular formula C21H14Cl6F2N2O2 and a molecular weight of 577.07 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide
• PubChem CID: 122615414
• Molecular Formula: C21H14Cl6F2N2O2
• Molecular Weight: 577.07 g/mol
• Exact Mass: 573.92
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide
• SMILES: O=C(NC1CC(F)(F)C1)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C21H14Cl6F2N2O2/c22-12-2-1-9(5-11(12)18(32)31-10-6-20(28,29)7-10)30-19(33)16-15(21(16,26)27)8-3-13(23)17(25)14(24)4-8/h1-5,10,15-16H,6-7H2,(H,30,33)(H,31,32)/t15-,16+/m1/s1
• InChIKey: UPVBHKBDZGVJAK-CVEARBPZSA-N
• XLogP: 7.35
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.07
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide (CID 122615414) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide is O=C(NC1CC(F)(F)C1)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-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide?

The InChIKey is UPVBHKBDZGVJAK-CVEARBPZSA-N. The full InChI is InChI=1S/C21H14Cl6F2N2O2/c22-12-2-1-9(5-11(12)18(32)31-10-6-20(28,29)7-10)30-19(33)16-15(21(16,26)27)8-3-13(23)17(25)14(24)4-8/h1-5,10,15-16H,6-7H2,(H,30,33)(H,31,32)/t15-,16+/m1/s1.

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide has a molecular weight of 577.07 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide is sourced from PubChem (CID 122615414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).