2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide

C27H24F3N3O2S — CID 144540054

IUPAC2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1
InChIInChI=1S/C27H24F3N3O2S/c1-3-36-22-13-7-18(8-14-22)15-25(34)32-21-11-9-19(10-12-21)26-23(20-16-31-33(2)17-20)5-4-6-24(26)35-27(28,29)30/h4-14,16-17H,3,15H2,1-2H3,(H,32,34)
InChIKeyWUWNYBQICRYYRR-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.95
Rot. Bonds8

About 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 144540054) has the molecular formula C27H24F3N3O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID144540054
Molecular FormulaC27H24F3N3O2S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC Name2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1
InChIInChI=1S/C27H24F3N3O2S/c1-3-36-22-13-7-18(8-14-22)15-25(34)32-21-11-9-19(10-12-21)26-23(20-16-31-33(2)17-20)5-4-6-24(26)35-27(28,29)30/h4-14,16-17H,3,15H2,1-2H3,(H,32,34)
InChIKeyWUWNYBQICRYYRR-UHFFFAOYSA-N
XLogP6.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
CID 123638254
2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide
CID 123258901
2-(4-ethylsulfanylphenyl)-N-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]acetamide
CID 144539996
tert-butyl N-[2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]propan-2-yl]carbamate
CID 145232207
N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123750729
methyl 2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145231777
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 134809370
4-chloro-3-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 154348080
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]phenyl]acetamide
CID 145231841
2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
N-[4-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71289968
N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
CID 160935018

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 144540054) is 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide is CCSc1ccc(CC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is WUWNYBQICRYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2S/c1-3-36-22-13-7-18(8-14-22)15-25(34)32-21-11-9-19(10-12-21)26-23(20-16-31-33(2)17-20)5-4-6-24(26)35-27(28,29)30/h4-14,16-17H,3,15H2,1-2H3,(H,32,34).
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 511.57 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 144540054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).