2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H20F4N4O2S — CID 167820655

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H20F4N4O2S/c1-16-13-34(15-31-16)21-11-17(26(28,29)30)10-20(12-21)33-25(36)22-4-2-3-5-23(22)37-14-24(35)32-19-8-6-18(27)7-9-19/h2-13,15H,14H2,1H3,(H,32,35)(H,33,36)
InChIKeyUMSNADPXSPTIAC-UHFFFAOYSA-N
MW528.53 g/mol
LogP6.32
Rot. Bonds7

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 167820655) has the molecular formula C26H20F4N4O2S and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID167820655
Molecular FormulaC26H20F4N4O2S
Molecular Weight528.53 g/mol
Exact Mass528.12
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H20F4N4O2S/c1-16-13-34(15-31-16)21-11-17(26(28,29)30)10-20(12-21)33-25(36)22-4-2-3-5-23(22)37-14-24(35)32-19-8-6-18(27)7-9-19/h2-13,15H,14H2,1H3,(H,32,35)(H,33,36)
InChIKeyUMSNADPXSPTIAC-UHFFFAOYSA-N
XLogP6.32
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 141158553
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 177380087
N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
6-[tert-butyl(diphenyl)silyl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 68591062
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
N-(5-fluoro-2-methylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345576
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
4-amino-5-chloro-2-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 166633618
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinoxalin-6-ylbenzamide
CID 112845760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 167820655) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UMSNADPXSPTIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O2S/c1-16-13-34(15-31-16)21-11-17(26(28,29)30)10-20(12-21)33-25(36)22-4-2-3-5-23(22)37-14-24(35)32-19-8-6-18(27)7-9-19/h2-13,15H,14H2,1H3,(H,32,35)(H,33,36).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 528.53 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 167820655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).