2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide

C23H16Cl4F2N2O2 — CID 159821158

About 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide

2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 159821158) has the molecular formula C23H16Cl4F2N2O2 and a molecular weight of 532.20 g/mol. Its IUPAC name is 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 159821158
• Molecular Formula: C23H16Cl4F2N2O2
• Molecular Weight: 532.20 g/mol
• Exact Mass: 529.99
• IUPAC Name: 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide
• SMILES: N#Cc1cc(Cl)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)CC4CC(F)(F)C4)c3)C2(Cl)Cl)c1
• InChI: InChI=1S/C23H16Cl4F2N2O2/c24-14-4-11(10-30)3-13(6-14)19-20(23(19,26)27)21(33)31-15-1-2-17(25)16(7-15)18(32)5-12-8-22(28,29)9-12/h1-4,6-7,12,19-20H,5,8-9H2,(H,31,33)
• InChIKey: NMGGSVDSDZEUII-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.20
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
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 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide (CID 159821158) is 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide is N#Cc1cc(Cl)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)CC4CC(F)(F)C4)c3)C2(Cl)Cl)c1.

What is the InChIKey of 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is NMGGSVDSDZEUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl4F2N2O2/c24-14-4-11(10-30)3-13(6-14)19-20(23(19,26)27)21(33)31-15-1-2-17(25)16(7-15)18(32)5-12-8-22(28,29)9-12/h1-4,6-7,12,19-20H,5,8-9H2,(H,31,33).

What are the key properties of 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide?

2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 532.20 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-3-(3-chloro-5-cyanophenyl)-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159821158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).