4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide

C26H33ClF5N3O6S — CID 146287494

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H33ClF5N3O6S/c1-5-35-21(16-7-6-14(10-17(16)41-23(28)29)12-24(2,3)26(30,31)32)19(27)20(34-35)22(37)33-13-25(38)9-8-15(11-18(25)36)42(4,39)40/h6-7,10,15,18,23,36,38H,5,8-9,11-13H2,1-4H3,(H,33,37)
InChIKeySGGUMRUHBCVWFN-UHFFFAOYSA-N
MW646.08 g/mol
LogP4.37
Rot. Bonds10

About 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 146287494) has the molecular formula C26H33ClF5N3O6S and a molecular weight of 646.08 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
PubChem CID146287494
Molecular FormulaC26H33ClF5N3O6S
Molecular Weight646.08 g/mol
Exact Mass645.17
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H33ClF5N3O6S/c1-5-35-21(16-7-6-14(10-17(16)41-23(28)29)12-24(2,3)26(30,31)32)19(27)20(34-35)22(37)33-13-25(38)9-8-15(11-18(25)36)42(4,39)40/h6-7,10,15,18,23,36,38H,5,8-9,11-13H2,1-4H3,(H,33,37)
InChIKeySGGUMRUHBCVWFN-UHFFFAOYSA-N
XLogP4.37
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.08
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287555
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 153296146
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287600
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 159004151
4-chloro-5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
CID 146285928
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287265
N-[[(1S,4S)-2-(bromoamino)-1-hydroxy-4-methylcyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 153296058
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide;nickel
CID 153377538
5-[2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 146285954
4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146285810
benzyl N-[(1S,2S,5S)-2-[[[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
CID 153296087
N-[[4-(acetylsulfamoyl)cyclohexyl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 153296267

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide (CID 146287494) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(O)CCC(S(C)(=O)=O)CC2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is SGGUMRUHBCVWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF5N3O6S/c1-5-35-21(16-7-6-14(10-17(16)41-23(28)29)12-24(2,3)26(30,31)32)19(27)20(34-35)22(37)33-13-25(38)9-8-15(11-18(25)36)42(4,39)40/h6-7,10,15,18,23,36,38H,5,8-9,11-13H2,1-4H3,(H,33,37).
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide?
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 646.08 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 146287494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).