bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

C51H57Cl3F9N3O3 — CID 139076764

About bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide

bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 139076764) has the molecular formula C51H57Cl3F9N3O3 and a molecular weight of 1037.38 g/mol. Its IUPAC name is bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• PubChem CID: 139076764
• Molecular Formula: C51H57Cl3F9N3O3
• Molecular Weight: 1037.38 g/mol
• Exact Mass: 1035.33
• IUPAC Name: bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(C)c1.Cc1ccc(NC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(C)c1.Cc1ccc(NC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(C)c1
• InChI: InChI=1S/3C17H19ClF3NO/c3*1-9-5-6-12(10(2)7-9)22-15(23)14-11(16(14,3)4)8-13(18)17(19,20)21/h3*5-8,11,14H,1-4H3,(H,22,23)/b3*13-8-/t3*11-,14-/m100/s1
• InChIKey: WDMJDCBUEJMKNP-NFVDLUEVSA-N
• XLogP: 15.60
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.38
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?

The IUPAC name of bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 139076764) is bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is Cc1ccc(NC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(C)c1.Cc1ccc(NC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(C)c1.Cc1ccc(NC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(C)c1.

What is the InChIKey of bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?

The InChIKey is WDMJDCBUEJMKNP-NFVDLUEVSA-N. The full InChI is InChI=1S/3C17H19ClF3NO/c3*1-9-5-6-12(10(2)7-9)22-15(23)14-11(16(14,3)4)8-13(18)17(19,20)21/h3*5-8,11,14H,1-4H3,(H,22,23)/b3*13-8-/t3*11-,14-/m100/s1.

What are the key properties of bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide?

bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 1037.38 g/mol, XLogP of 15.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 139076764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).