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

C27H32ClF5N4O4S — CID 146287354

IUPAC4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C27H32ClF5N4O4S/c1-5-37-22(18-7-6-16(12-19(18)41-24(29)30)13-25(2,3)27(31,32)33)20(28)21(36-37)23(38)35-15-26(14-34)10-8-17(9-11-26)42(4,39)40/h6-7,12,17,24H,5,8-11,13,15H2,1-4H3,(H,35,38)
InChIKeySHMRLCAPIUTITH-UHFFFAOYSA-N
MW639.09 g/mol
LogP6.18
Rot. Bonds10

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

4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 146287354) has the molecular formula C27H32ClF5N4O4S and a molecular weight of 639.09 g/mol. Its IUPAC name is 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
PubChem CID146287354
Molecular FormulaC27H32ClF5N4O4S
Molecular Weight639.09 g/mol
Exact Mass638.18
IUPAC Name4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C27H32ClF5N4O4S/c1-5-37-22(18-7-6-16(12-19(18)41-24(29)30)13-25(2,3)27(31,32)33)20(28)21(36-37)23(38)35-15-26(14-34)10-8-17(9-11-26)42(4,39)40/h6-7,12,17,24H,5,8-11,13,15H2,1-4H3,(H,35,38)
InChIKeySHMRLCAPIUTITH-UHFFFAOYSA-N
XLogP6.18
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.09
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide (CID 146287354) is 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(C#N)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is SHMRLCAPIUTITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF5N4O4S/c1-5-37-22(18-7-6-16(12-19(18)41-24(29)30)13-25(2,3)27(31,32)33)20(28)21(36-37)23(38)35-15-26(14-34)10-8-17(9-11-26)42(4,39)40/h6-7,12,17,24H,5,8-11,13,15H2,1-4H3,(H,35,38).
What are the key properties of 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide?
4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 639.09 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 146287354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).