trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C20H17Cl5N2O2 — CID 165144594

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

trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 165144594) has the molecular formula C20H17Cl5N2O2 and a molecular weight of 494.63 g/mol. Its IUPAC name is trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 165144594
• Molecular Formula: C20H17Cl5N2O2
• Molecular Weight: 494.63 g/mol
• Exact Mass: 491.97
• IUPAC Name: trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CCCC(=O)Nc1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C20H17Cl5N2O2/c1-2-3-16(28)27-15-9-13(4-5-14(15)23)26-19(29)18-17(20(18,24)25)10-6-11(21)8-12(22)7-10/h4-9,17-18H,2-3H2,1H3,(H,26,29)(H,27,28)/t17-,18+/m0/s1
• InChIKey: LPFOOROUEQYGIC-ZWKOTPCHSA-N
• XLogP: 6.91
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
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 trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 165144594) is trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CCCC(=O)Nc1cc(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-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is LPFOOROUEQYGIC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H17Cl5N2O2/c1-2-3-16(28)27-15-9-13(4-5-14(15)23)26-19(29)18-17(20(18,24)25)10-6-11(21)8-12(22)7-10/h4-9,17-18H,2-3H2,1H3,(H,26,29)(H,27,28)/t17-,18+/m0/s1.

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

trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 494.63 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165144594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).