5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide

C23H22ClF3N2O2S — CID 143973722

IUPAC5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2cn(CC(C)O)c(-c3ccc(Cl)cc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H22ClF3N2O2S/c1-13(30)11-29-12-19(22(31)28-16-5-7-17(32-3)8-6-16)14(2)21(29)18-9-4-15(24)10-20(18)23(25,26)27/h4-10,12-13,30H,11H2,1-3H3,(H,28,31)
InChIKeyZVECEDDVKQMZTM-UHFFFAOYSA-N
MW482.96 g/mol
LogP6.49
Rot. Bonds6

About 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide

5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide (PubChem CID 143973722) has the molecular formula C23H22ClF3N2O2S and a molecular weight of 482.96 g/mol. Its IUPAC name is 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide
PubChem CID143973722
Molecular FormulaC23H22ClF3N2O2S
Molecular Weight482.96 g/mol
Exact Mass482.10
IUPAC Name5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2cn(CC(C)O)c(-c3ccc(Cl)cc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H22ClF3N2O2S/c1-13(30)11-29-12-19(22(31)28-16-5-7-17(32-3)8-6-16)14(2)21(29)18-9-4-15(24)10-20(18)23(25,26)27/h4-10,12-13,30H,11H2,1-3H3,(H,28,31)
InChIKeyZVECEDDVKQMZTM-UHFFFAOYSA-N
XLogP6.49
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(3-hydroxybutan-2-yl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58488522
N-(4-chlorophenyl)-6-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2727022
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
2,5-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 42370376
[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098202
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
3,4-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 9153618
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 23099959
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide (CID 143973722) is 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide is CSc1ccc(NC(=O)c2cn(CC(C)O)c(-c3ccc(Cl)cc3C(F)(F)F)c2C)cc1.
What is the InChIKey of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide?
The InChIKey is ZVECEDDVKQMZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2S/c1-13(30)11-29-12-19(22(31)28-16-5-7-17(32-3)8-6-16)14(2)21(29)18-9-4-15(24)10-20(18)23(25,26)27/h4-10,12-13,30H,11H2,1-3H3,(H,28,31).
What are the key properties of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide?
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide has a molecular weight of 482.96 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 143973722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).