4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide

C26H34ClF5N4O4S — CID 156907676

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(NS(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H34ClF5N4O4S/c1-5-36-22(18-11-8-16(12-19(18)40-24(28)29)13-25(2,3)26(30,31)32)20(27)21(34-36)23(37)33-14-15-6-9-17(10-7-15)35-41(4,38)39/h8,11-12,15,17,24,35H,5-7,9-10,13-14H2,1-4H3,(H,33,37)
InChIKeyBPMUNVKMIIJDQN-UHFFFAOYSA-N
MW629.09 g/mol
LogP5.79
Rot. Bonds11

About 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide (PubChem CID 156907676) has the molecular formula C26H34ClF5N4O4S and a molecular weight of 629.09 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide
PubChem CID156907676
Molecular FormulaC26H34ClF5N4O4S
Molecular Weight629.09 g/mol
Exact Mass628.19
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(NS(C)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C26H34ClF5N4O4S/c1-5-36-22(18-11-8-16(12-19(18)40-24(28)29)13-25(2,3)26(30,31)32)20(27)21(34-36)23(37)33-14-15-6-9-17(10-7-15)35-41(4,38)39/h8,11-12,15,17,24,35H,5-7,9-10,13-14H2,1-4H3,(H,33,37)
InChIKeyBPMUNVKMIIJDQN-UHFFFAOYSA-N
XLogP5.79
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.09
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[[4-(methanesulfonamido)cyclohexyl]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-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide (CID 156907676) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]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-[[4-(methanesulfonamido)cyclohexyl]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-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(NS(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-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide?
The InChIKey is BPMUNVKMIIJDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF5N4O4S/c1-5-36-22(18-11-8-16(12-19(18)40-24(28)29)13-25(2,3)26(30,31)32)20(27)21(34-36)23(37)33-14-15-6-9-17(10-7-15)35-41(4,38)39/h8,11-12,15,17,24,35H,5-7,9-10,13-14H2,1-4H3,(H,33,37).
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide?
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide has a molecular weight of 629.09 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 156907676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).