trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

C24H16Cl5FN2O2 — CID 149208417

About trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 149208417) has the molecular formula C24H16Cl5FN2O2 and a molecular weight of 560.67 g/mol. Its IUPAC name is trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 149208417
• Molecular Formula: C24H16Cl5FN2O2
• Molecular Weight: 560.67 g/mol
• Exact Mass: 557.96
• IUPAC Name: trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: Nc1cc(F)ccc1CC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H16Cl5FN2O2/c25-16-6-4-14(10-15(16)20(33)8-11-1-3-13(30)9-19(11)31)32-23(34)22-21(24(22,28)29)12-2-5-17(26)18(27)7-12/h1-7,9-10,21-22H,8,31H2,(H,32,34)/t21-,22+/m0/s1
• InChIKey: XGBZCSSTAVLYLZ-FCHUYYIVSA-N
• XLogP: 7.32
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 149208417) is trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is Nc1cc(F)ccc1CC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is XGBZCSSTAVLYLZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H16Cl5FN2O2/c25-16-6-4-14(10-15(16)20(33)8-11-1-3-13(30)9-19(11)31)32-23(34)22-21(24(22,28)29)12-2-5-17(26)18(27)7-12/h1-7,9-10,21-22H,8,31H2,(H,32,34)/t21-,22+/m0/s1.

What are the key properties of trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 560.67 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 149208417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).