4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide

C26H33ClF5N3O5S — CID 146287364

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@H]2CC[C@H](S(C)(=O)=O)C[C@@H]2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H33ClF5N3O5S/c1-5-35-22(17-9-6-14(10-19(17)40-24(28)29)12-25(2,3)26(30,31)32)20(27)21(34-35)23(37)33-13-15-7-8-16(11-18(15)36)41(4,38)39/h6,9-10,15-16,18,24,36H,5,7-8,11-13H2,1-4H3,(H,33,37)/t15-,16+,18+/m1/s1
InChIKeyJUYRETGZAQYUKW-RYRKJORJSA-N
MW630.08 g/mol
LogP5.26
Rot. Bonds10

About 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide (PubChem CID 146287364) has the molecular formula C26H33ClF5N3O5S and a molecular weight of 630.08 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
PubChem CID146287364
Molecular FormulaC26H33ClF5N3O5S
Molecular Weight630.08 g/mol
Exact Mass629.17
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@H]2CC[C@H](S(C)(=O)=O)C[C@@H]2O)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H33ClF5N3O5S/c1-5-35-22(17-9-6-14(10-19(17)40-24(28)29)12-25(2,3)26(30,31)32)20(27)21(34-35)23(37)33-13-15-7-8-16(11-18(15)36)41(4,38)39/h6,9-10,15-16,18,24,36H,5,7-8,11-13H2,1-4H3,(H,33,37)/t15-,16+,18+/m1/s1
InChIKeyJUYRETGZAQYUKW-RYRKJORJSA-N
XLogP5.26
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.08
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide (CID 146287364) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NC[C@H]2CC[C@H](S(C)(=O)=O)C[C@@H]2O)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]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The InChIKey is JUYRETGZAQYUKW-RYRKJORJSA-N. The full InChI is InChI=1S/C26H33ClF5N3O5S/c1-5-35-22(17-9-6-14(10-19(17)40-24(28)29)12-25(2,3)26(30,31)32)20(27)21(34-35)23(37)33-13-15-7-8-16(11-18(15)36)41(4,38)39/h6,9-10,15-16,18,24,36H,5,7-8,11-13H2,1-4H3,(H,33,37)/t15-,16+,18+/m1/s1.
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide has a molecular weight of 630.08 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-ethyl-N-[[(1R,2S,4S)-2-hydroxy-4-methylsulfonylcyclohexyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).