trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C21H21F5N2O3S — CID 66555470

About trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 66555470) has the molecular formula C21H21F5N2O3S and a molecular weight of 476.47 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 66555470
• Molecular Formula: C21H21F5N2O3S
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.12
• IUPAC Name: trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: C[C@@H](NC(=O)[C@H]1C[C@]1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C21H21F5N2O3S/c1-11(12-8-16(22)18(17(23)9-12)28-32(3,30)31)27-19(29)15-10-20(15,2)13-4-6-14(7-5-13)21(24,25)26/h4-9,11,15,28H,10H2,1-3H3,(H,27,29)/t11-,15-,20-/m1/s1
• InChIKey: YWBAWSMSIKXKGN-CVWILIBFSA-N
• XLogP: 4.51
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 66555470) is trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is C[C@@H](NC(=O)[C@H]1C[C@]1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is YWBAWSMSIKXKGN-CVWILIBFSA-N. The full InChI is InChI=1S/C21H21F5N2O3S/c1-11(12-8-16(22)18(17(23)9-12)28-32(3,30)31)27-19(29)15-10-20(15,2)13-4-6-14(7-5-13)21(24,25)26/h4-9,11,15,28H,10H2,1-3H3,(H,27,29)/t11-,15-,20-/m1/s1.

What are the key properties of trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 476.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 66555470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).