methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate

C29H40F4N4O5S — CID 118539294

IUPACmethyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCNC(=O)c1nn(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)c1F
InChIInChI=1S/C29H40F4N4O5S/c1-27(2,3)36-43(40,41)21-13-12-19(16-20(21)29(31,32)33)24-22(30)23(35-37(24)17-18-10-8-7-9-11-18)25(38)34-15-14-28(4,5)26(39)42-6/h12-13,16,18,36H,7-11,14-15,17H2,1-6H3,(H,34,38)
InChIKeyMFDJAPLEOSZMTI-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.68
Rot. Bonds10

About methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate

methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate (PubChem CID 118539294) has the molecular formula C29H40F4N4O5S and a molecular weight of 632.72 g/mol. Its IUPAC name is methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate
PubChem CID118539294
Molecular FormulaC29H40F4N4O5S
Molecular Weight632.72 g/mol
Exact Mass632.27
IUPAC Namemethyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCNC(=O)c1nn(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)c1F
InChIInChI=1S/C29H40F4N4O5S/c1-27(2,3)36-43(40,41)21-13-12-19(16-20(21)29(31,32)33)24-22(30)23(35-37(24)17-18-10-8-7-9-11-18)25(38)34-15-14-28(4,5)26(39)42-6/h12-13,16,18,36H,7-11,14-15,17H2,1-6H3,(H,34,38)
InChIKeyMFDJAPLEOSZMTI-UHFFFAOYSA-N
XLogP5.68
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118160611
4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 71581686
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 118539245
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 118544952
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 159155665
2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate
CID 121302025
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(1-cyclohexylethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185938
N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide
CID 141393547
1-(cyclohexylmethyl)-5-methyl-N-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
CID 91236758

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate (CID 118539294) is methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCNC(=O)c1nn(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)c1F.
What is the InChIKey of methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate?
The InChIKey is MFDJAPLEOSZMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F4N4O5S/c1-27(2,3)36-43(40,41)21-13-12-19(16-20(21)29(31,32)33)24-22(30)23(35-37(24)17-18-10-8-7-9-11-18)25(38)34-15-14-28(4,5)26(39)42-6/h12-13,16,18,36H,7-11,14-15,17H2,1-6H3,(H,34,38).
What are the key properties of methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate?
methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate has a molecular weight of 632.72 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate is sourced from PubChem (CID 118539294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).