2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C25H18Cl5FN2O2 — CID 148806850

About 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 148806850) has the molecular formula C25H18Cl5FN2O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 148806850
• Molecular Formula: C25H18Cl5FN2O2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 571.98
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CNc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1
• InChI: InChI=1S/C25H18Cl5FN2O2/c1-32-16-3-2-12(20(31)11-16)8-21(34)18-10-17(4-5-19(18)28)33-24(35)23-22(25(23,29)30)13-6-14(26)9-15(27)7-13/h2-7,9-11,22-23,32H,8H2,1H3,(H,33,35)
• InChIKey: OPDBUTNYZCTVCD-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	7.78
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 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 148806850) is 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CNc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1.

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

The InChIKey is OPDBUTNYZCTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl5FN2O2/c1-32-16-3-2-12(20(31)11-16)8-21(34)18-10-17(4-5-19(18)28)33-24(35)23-22(25(23,29)30)13-6-14(26)9-15(27)7-13/h2-7,9-11,22-23,32H,8H2,1H3,(H,33,35).

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

2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 574.69 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 148806850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).