trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C20H16Cl5N3O3 — CID 140860175

About trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 140860175) has the molecular formula C20H16Cl5N3O3 and a molecular weight of 523.63 g/mol. Its IUPAC name is trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 140860175
• Molecular Formula: C20H16Cl5N3O3
• Molecular Weight: 523.63 g/mol
• Exact Mass: 520.96
• IUPAC Name: trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CC(=O)N(C)NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C20H16Cl5N3O3/c1-9(29)28(2)27-18(30)14-8-13(3-4-15(14)23)26-19(31)17-16(20(17,24)25)10-5-11(21)7-12(22)6-10/h3-8,16-17H,1-2H3,(H,26,31)(H,27,30)/t16-,17+/m0/s1
• InChIKey: AWXJWLIDZLHNCS-DLBZAZTESA-N
• XLogP: 5.30
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 140860175) is trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CC(=O)N(C)NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is AWXJWLIDZLHNCS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H16Cl5N3O3/c1-9(29)28(2)27-18(30)14-8-13(3-4-15(14)23)26-19(31)17-16(20(17,24)25)10-5-11(21)7-12(22)6-10/h3-8,16-17H,1-2H3,(H,26,31)(H,27,30)/t16-,17+/m0/s1.

What are the key properties of trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 5.30, 4 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-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 140860175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).