trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C25H20Cl5N3O2 — CID 140859744

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 140859744) has the molecular formula C25H20Cl5N3O2 and a molecular weight of 571.72 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 140859744
• Molecular Formula: C25H20Cl5N3O2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 569.00
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: Cc1cccc(N(C)NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c1
• InChI: InChI=1S/C25H20Cl5N3O2/c1-13-4-3-5-18(8-13)33(2)32-23(34)19-12-17(6-7-20(19)28)31-24(35)22-21(25(22,29)30)14-9-15(26)11-16(27)10-14/h3-12,21-22H,1-2H3,(H,31,35)(H,32,34)/t21-,22+/m0/s1
• InChIKey: BDQZBALFDKVYPB-FCHUYYIVSA-N
• XLogP: 7.26
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	7.26
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)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 140859744) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is Cc1cccc(N(C)NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c1.

What is the InChIKey of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is BDQZBALFDKVYPB-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H20Cl5N3O2/c1-13-4-3-5-18(8-13)33(2)32-23(34)19-12-17(6-7-20(19)28)31-24(35)22-21(25(22,29)30)14-9-15(26)11-16(27)10-14/h3-12,21-22H,1-2H3,(H,31,35)(H,32,34)/t21-,22+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 140859744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).