2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide

C24H25F6N3O3S — CID 90686967

IUPAC2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
SMILESCCC(CC)Oc1ccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C24H25F6N3O3S/c1-3-20(4-2)36-21-11-9-19(10-12-21)33(37(34,35)15-23(25,26)27)14-17-13-31-32-22(17)16-5-7-18(8-6-16)24(28,29)30/h5-13,20H,3-4,14-15H2,1-2H3,(H,31,32)
InChIKeyDVCSWFPFJOLNJL-UHFFFAOYSA-N
MW549.54 g/mol
LogP6.56
Rot. Bonds10

About 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide

2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide (PubChem CID 90686967) has the molecular formula C24H25F6N3O3S and a molecular weight of 549.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
PubChem CID90686967
Molecular FormulaC24H25F6N3O3S
Molecular Weight549.54 g/mol
Exact Mass549.15
IUPAC Name2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
SMILESCCC(CC)Oc1ccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C24H25F6N3O3S/c1-3-20(4-2)36-21-11-9-19(10-12-21)33(37(34,35)15-23(25,26)27)14-17-13-31-32-22(17)16-5-7-18(8-6-16)24(28,29)30/h5-13,20H,3-4,14-15H2,1-2H3,(H,31,32)
InChIKeyDVCSWFPFJOLNJL-UHFFFAOYSA-N
XLogP6.56
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[5-(difluoromethyl)-2-(4-methoxyphenyl)pyrazol-3-yl]phenyl]methyl]methanesulfonamide
CID 10001439
2-hydroxy-N-[2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]ethyl]ethanesulfonamide
CID 21090854
N-[2-[4-[5-(difluoromethyl)-2-(4-methoxyphenyl)pyrazol-3-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide
CID 21091076
N-{4-[1-(4-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzyl}methanesulfonamide
CID 21091115
2,2,2-Trifluoroethanesulfonic acid [1-(3-{3-[1-(4-fluorophenoxy)-ethyl]-1-ethyl-1H-pyrazol-5-yl}-phenyl)-1-methylethyl]-amide
CID 58757382
N-[3-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]propyl]methanesulfonamide
CID 58806599
N-[2-[4-[5-(difluoromethyl)-2-(4-methoxyphenyl)pyrazol-3-yl]phenyl]ethyl]methanesulfonamide
CID 58806612
2-[4-[2-(4-Methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]ethanesulfonamide
CID 58806683
N-[2-[4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]ethyl]methanesulfonamide
CID 58806728
3-butan-2-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721176
N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide
CID 68721263
3-pentan-3-yloxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 68721779

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide (CID 90686967) is 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide is CCC(CC)Oc1ccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)CC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
The InChIKey is DVCSWFPFJOLNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N3O3S/c1-3-20(4-2)36-21-11-9-19(10-12-21)33(37(34,35)15-23(25,26)27)14-17-13-31-32-22(17)16-5-7-18(8-6-16)24(28,29)30/h5-13,20H,3-4,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide has a molecular weight of 549.54 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 90686967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).