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

C20H13Cl5F2N2O2 — CID 165144702

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 165144702) has the molecular formula C20H13Cl5F2N2O2 and a molecular weight of 528.60 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 165144702
• Molecular Formula: C20H13Cl5F2N2O2
• Molecular Weight: 528.60 g/mol
• Exact Mass: 525.94
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(Nc1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C1CC1(F)F
• InChI: InChI=1S/C20H13Cl5F2N2O2/c21-9-3-8(4-10(22)5-9)15-16(20(15,24)25)18(31)28-11-1-2-13(23)14(6-11)29-17(30)12-7-19(12,26)27/h1-6,12,15-16H,7H2,(H,28,31)(H,29,30)/t12?,15-,16+/m0/s1
• InChIKey: MJMSNURCYNXFNR-FFPFEORLSA-N
• XLogP: 6.77
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.77
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)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 165144702) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is O=C(Nc1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C1CC1(F)F.

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

The InChIKey is MJMSNURCYNXFNR-FFPFEORLSA-N. The full InChI is InChI=1S/C20H13Cl5F2N2O2/c21-9-3-8(4-10(22)5-9)15-16(20(15,24)25)18(31)28-11-1-2-13(23)14(6-11)29-17(30)12-7-19(12,26)27/h1-6,12,15-16H,7H2,(H,28,31)(H,29,30)/t12?,15-,16+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165144702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).