N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide

C25H25F6N3O2S — CID 89418687

IUPACN-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)c2)cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F6N3O2S/c1-2-34-21(13-17-7-9-19(10-8-17)25(29,30)31)15-22(32-34)18-5-3-6-20(14-18)23(11-4-12-23)33-37(35,36)16-24(26,27)28/h3,5-10,14-15,33H,2,4,11-13,16H2,1H3
InChIKeyOJFKZQMWXMNRPE-UHFFFAOYSA-N
MW545.55 g/mol
LogP6.04
Rot. Bonds8

About N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide

N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 89418687) has the molecular formula C25H25F6N3O2S and a molecular weight of 545.55 g/mol. Its IUPAC name is N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID89418687
Molecular FormulaC25H25F6N3O2S
Molecular Weight545.55 g/mol
Exact Mass545.16
IUPAC NameN-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)c2)cc1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F6N3O2S/c1-2-34-21(13-17-7-9-19(10-8-17)25(29,30)31)15-22(32-34)18-5-3-6-20(14-18)23(11-4-12-23)33-37(35,36)16-24(26,27)28/h3,5-10,14-15,33H,2,4,11-13,16H2,1H3
InChIKeyOJFKZQMWXMNRPE-UHFFFAOYSA-N
XLogP6.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(S)-N-(5-((1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
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(S)-N-(5-((3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 53323974
4-[1-Ethyl-4-(4-fluoro-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzenesulfonamide
CID 10223461
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CID 117951281
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CID 117951295
N-(2-aminoethyl)-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 11362271
4-[3-Difluoromethyl-5-(2,5-dimethyl-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 10643308
(7Z)-3-(4-methylphenyl)-7-[(4-methylphenyl)methylidene]-1-(2,2,2-trifluoroethyl)-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide (CID 89418687) is N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C3(NS(=O)(=O)CC(F)(F)F)CCC3)c2)cc1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is OJFKZQMWXMNRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O2S/c1-2-34-21(13-17-7-9-19(10-8-17)25(29,30)31)15-22(32-34)18-5-3-6-20(14-18)23(11-4-12-23)33-37(35,36)16-24(26,27)28/h3,5-10,14-15,33H,2,4,11-13,16H2,1H3.
What are the key properties of N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide?
N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 545.55 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[1-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]phenyl]cyclobutyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 89418687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).