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

C26H21F6N3O4S — CID 91594350

IUPAC2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
SMILESCOc1ccccc1Oc1ccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C26H21F6N3O4S/c1-38-22-4-2-3-5-23(22)39-21-12-10-20(11-13-21)35(40(36,37)16-25(27,28)29)15-18-14-33-34-24(18)17-6-8-19(9-7-17)26(30,31)32/h2-14H,15-16H2,1H3,(H,33,34)
InChIKeyWMPAKNACTJBIKC-UHFFFAOYSA-N
MW585.53 g/mol
LogP6.80
Rot. Bonds9

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

2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide (PubChem CID 91594350) has the molecular formula C26H21F6N3O4S and a molecular weight of 585.53 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
PubChem CID91594350
Molecular FormulaC26H21F6N3O4S
Molecular Weight585.53 g/mol
Exact Mass585.12
IUPAC Name2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide
SMILESCOc1ccccc1Oc1ccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C26H21F6N3O4S/c1-38-22-4-2-3-5-23(22)39-21-12-10-20(11-13-21)35(40(36,37)16-25(27,28)29)15-18-14-33-34-24(18)17-6-8-19(9-7-17)26(30,31)32/h2-14H,15-16H2,1H3,(H,33,34)
InChIKeyWMPAKNACTJBIKC-UHFFFAOYSA-N
XLogP6.80
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide (CID 91594350) is 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide is COc1ccccc1Oc1ccc(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-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
The InChIKey is WMPAKNACTJBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O4S/c1-38-22-4-2-3-5-23(22)39-21-12-10-20(11-13-21)35(40(36,37)16-25(27,28)29)15-18-14-33-34-24(18)17-6-8-19(9-7-17)26(30,31)32/h2-14H,15-16H2,1H3,(H,33,34).
What are the key properties of 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide?
2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide has a molecular weight of 585.53 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 91594350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).