trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

C24H14Cl5F3N2O2 — CID 149391711

About trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 149391711) has the molecular formula C24H14Cl5F3N2O2 and a molecular weight of 596.65 g/mol. Its IUPAC name is trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 149391711
• Molecular Formula: C24H14Cl5F3N2O2
• Molecular Weight: 596.65 g/mol
• Exact Mass: 593.95
• IUPAC Name: trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: Nc1ccc(F)c(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)cc(F)c2Cl)c1F
• InChI: InChI=1S/C24H14Cl5F3N2O2/c25-13-2-1-9(5-14(13)26)19-20(24(19,28)29)23(36)34-10-6-12(21(27)16(31)7-10)18(35)8-11-15(30)3-4-17(33)22(11)32/h1-7,19-20H,8,33H2,(H,34,36)/t19-,20+/m0/s1
• InChIKey: YNQUVANQIKMOJV-VQTJNVASSA-N
• XLogP: 7.60
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	7.60
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-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 149391711) is trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is Nc1ccc(F)c(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)cc(F)c2Cl)c1F.

What is the InChIKey of trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is YNQUVANQIKMOJV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H14Cl5F3N2O2/c25-13-2-1-9(5-14(13)26)19-20(24(19,28)29)23(36)34-10-6-12(21(27)16(31)7-10)18(35)8-11-15(30)3-4-17(33)22(11)32/h1-7,19-20H,8,33H2,(H,34,36)/t19-,20+/m0/s1.

What are the key properties of trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?

trans-(1R,3R)-N-[3-[2-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 596.65 g/mol, XLogP of 7.60, 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-(3-amino-2,6-difluorophenyl)acetyl]-4-chloro-5-fluorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 149391711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).