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

C21H16Cl3F2N3O4 — CID 122615321

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide (PubChem CID 122615321) has the molecular formula C21H16Cl3F2N3O4 and a molecular weight of 518.73 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide
• PubChem CID: 122615321
• Molecular Formula: C21H16Cl3F2N3O4
• Molecular Weight: 518.73 g/mol
• Exact Mass: 517.02
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide
• SMILES: O=C(NC1CC(F)(F)C1)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C21H16Cl3F2N3O4/c22-15-6-3-11(7-14(15)18(30)28-12-8-20(25,26)9-12)27-19(31)17-16(21(17,23)24)10-1-4-13(5-2-10)29(32)33/h1-7,12,16-17H,8-9H2,(H,27,31)(H,28,30)/t16-,17+/m1/s1
• InChIKey: KEXVVJZLZQANDX-SJORKVTESA-N
• XLogP: 5.30
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide (CID 122615321) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide is O=C(NC1CC(F)(F)C1)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide?

The InChIKey is KEXVVJZLZQANDX-SJORKVTESA-N. The full InChI is InChI=1S/C21H16Cl3F2N3O4/c22-15-6-3-11(7-14(15)18(30)28-12-8-20(25,26)9-12)27-19(31)17-16(21(17,23)24)10-1-4-13(5-2-10)29(32)33/h1-7,12,16-17H,8-9H2,(H,27,31)(H,28,30)/t16-,17+/m1/s1.

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide has a molecular weight of 518.73 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-nitrophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide is sourced from PubChem (CID 122615321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).