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

C23H17Cl3F5NO2 — CID 159241586

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

2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 159241586) has the molecular formula C23H17Cl3F5NO2 and a molecular weight of 540.74 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 159241586
• Molecular Formula: C23H17Cl3F5NO2
• Molecular Weight: 540.74 g/mol
• Exact Mass: 539.02
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(CC1CC(F)(F)C1)c1cc(NC(=O)C2C(c3cccc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H17Cl3F5NO2/c24-16-5-4-14(8-15(16)17(33)6-11-9-21(27,28)10-11)32-20(34)19-18(22(19,25)26)12-2-1-3-13(7-12)23(29,30)31/h1-5,7-8,11,18-19H,6,9-10H2,(H,32,34)
• InChIKey: KUDZMPIKFRSHAV-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 159241586) is 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(CC1CC(F)(F)C1)c1cc(NC(=O)C2C(c3cccc(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is KUDZMPIKFRSHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3F5NO2/c24-16-5-4-14(8-15(16)17(33)6-11-9-21(27,28)10-11)32-20(34)19-18(22(19,25)26)12-2-1-3-13(7-12)23(29,30)31/h1-5,7-8,11,18-19H,6,9-10H2,(H,32,34).

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

2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 540.74 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159241586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).