(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide

C26H34F2N2O3S — CID 11854134

IUPAC(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide
SMILESCCC(NC(=O)[C@@H]1CC1(C)c1cc(F)c(C(C)(C)C)c(F)c1)c1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C26H34F2N2O3S/c1-8-21(16-9-10-22(15(2)11-16)30-34(7,32)33)29-24(31)18-14-26(18,6)17-12-19(27)23(20(28)13-17)25(3,4)5/h9-13,18,21,30H,8,14H2,1-7H3,(H,29,31)/t18-,21?,26?/m0/s1
InChIKeyYGPMGBVBUMXTSZ-WDEDVWELSA-N
MW492.63 g/mol
LogP5.49
Rot. Bonds7

About (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide

(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 11854134) has the molecular formula C26H34F2N2O3S and a molecular weight of 492.63 g/mol. Its IUPAC name is (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide
PubChem CID11854134
Molecular FormulaC26H34F2N2O3S
Molecular Weight492.63 g/mol
Exact Mass492.23
IUPAC Name(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide
SMILESCCC(NC(=O)[C@@H]1CC1(C)c1cc(F)c(C(C)(C)C)c(F)c1)c1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C26H34F2N2O3S/c1-8-21(16-9-10-22(15(2)11-16)30-34(7,32)33)29-24(31)18-14-26(18,6)17-12-19(27)23(20(28)13-17)25(3,4)5/h9-13,18,21,30H,8,14H2,1-7H3,(H,29,31)/t18-,21?,26?/m0/s1
InChIKeyYGPMGBVBUMXTSZ-WDEDVWELSA-N
XLogP5.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 11854133
(1R)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 44816706
(1R)-N-[1-[3-ethyl-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 11855167
trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 66555470
N-[(1R)-1-[4-(ethoxyamino)-3-methylphenyl]ethyl]-2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 143348407
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014068
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]cyclopropane-1-carboxamide
CID 44816361
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 30395320
(3S)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118347
2-(6-tert-butyl-2-chloro-3-pyridinyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]cyclopropane-1-carboxamide
CID 91002937
(2S)-6-tert-butyl-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100740805
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide (CID 11854134) is (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide is CCC(NC(=O)[C@@H]1CC1(C)c1cc(F)c(C(C)(C)C)c(F)c1)c1ccc(NS(C)(=O)=O)c(C)c1.
What is the InChIKey of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is YGPMGBVBUMXTSZ-WDEDVWELSA-N. The full InChI is InChI=1S/C26H34F2N2O3S/c1-8-21(16-9-10-22(15(2)11-16)30-34(7,32)33)29-24(31)18-14-26(18,6)17-12-19(27)23(20(28)13-17)25(3,4)5/h9-13,18,21,30H,8,14H2,1-7H3,(H,29,31)/t18-,21?,26?/m0/s1.
What are the key properties of (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide?
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]propyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 11854134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).