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

C22H15Cl4F2N3O2 — CID 122624732

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide (PubChem CID 122624732) has the molecular formula C22H15Cl4F2N3O2 and a molecular weight of 533.19 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide
• PubChem CID: 122624732
• Molecular Formula: C22H15Cl4F2N3O2
• Molecular Weight: 533.19 g/mol
• Exact Mass: 530.99
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide
• SMILES: N#Cc1cc(Cl)cc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(C(=O)NC4CC(F)(F)C4)c3)C2(Cl)Cl)c1
• InChI: InChI=1S/C22H15Cl4F2N3O2/c23-12-4-10(9-29)3-11(5-12)17-18(22(17,25)26)20(33)30-13-1-2-16(24)15(6-13)19(32)31-14-7-21(27,28)8-14/h1-6,14,17-18H,7-8H2,(H,30,33)(H,31,32)/t17-,18+/m1/s1
• InChIKey: ZVFNPVKWVXAYMG-MSOLQXFVSA-N
• XLogP: 5.92
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.19
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide (CID 122624732) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide is N#Cc1cc(Cl)cc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(C(=O)NC4CC(F)(F)C4)c3)C2(Cl)Cl)c1.

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

The InChIKey is ZVFNPVKWVXAYMG-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H15Cl4F2N3O2/c23-12-4-10(9-29)3-11(5-12)17-18(22(17,25)26)20(33)30-13-1-2-16(24)15(6-13)19(32)31-14-7-21(27,28)8-14/h1-6,14,17-18H,7-8H2,(H,30,33)(H,31,32)/t17-,18+/m1/s1.

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide has a molecular weight of 533.19 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(3,3-difluorocyclobutyl)benzamide is sourced from PubChem (CID 122624732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).