2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide

C22H24F3N3O4S — CID 123258901

IUPAC2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide
SMILESCCS(=O)(=O)C1=CC=C(CC(=O)Nc2ccc(OC(F)(F)F)c(-c3cnn(C)c3)c2)CC1C
InChIInChI=1S/C22H24F3N3O4S/c1-4-33(30,31)20-8-5-15(9-14(20)2)10-21(29)27-17-6-7-19(32-22(23,24)25)18(11-17)16-12-26-28(3)13-16/h5-8,11-14H,4,9-10H2,1-3H3,(H,27,29)
InChIKeyHXFIZINWFLTIBV-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.60
Rot. Bonds7

About 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide

2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 123258901) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide
PubChem CID123258901
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide
SMILESCCS(=O)(=O)C1=CC=C(CC(=O)Nc2ccc(OC(F)(F)F)c(-c3cnn(C)c3)c2)CC1C
InChIInChI=1S/C22H24F3N3O4S/c1-4-33(30,31)20-8-5-15(9-14(20)2)10-21(29)27-17-6-7-19(32-22(23,24)25)18(11-17)16-12-26-28(3)13-16/h5-8,11-14H,4,9-10H2,1-3H3,(H,27,29)
InChIKeyHXFIZINWFLTIBV-UHFFFAOYSA-N
XLogP4.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71289968
2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 144540054
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-2-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285897
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 134809370
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 171706171
N-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
CID 158628068
4-chloro-3-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 154348080
N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
CID 160935018
1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142602260
2-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylacetamide
CID 171706123
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 118116640
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134808074

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide (CID 123258901) is 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide is CCS(=O)(=O)C1=CC=C(CC(=O)Nc2ccc(OC(F)(F)F)c(-c3cnn(C)c3)c2)CC1C.
What is the InChIKey of 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is HXFIZINWFLTIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-4-33(30,31)20-8-5-15(9-14(20)2)10-21(29)27-17-6-7-19(32-22(23,24)25)18(11-17)16-12-26-28(3)13-16/h5-8,11-14H,4,9-10H2,1-3H3,(H,27,29).
What are the key properties of 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide?
2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 483.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-5-methylcyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 123258901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).