N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C24H20F4N4O — CID 129192665

IUPACN-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC1=NC(c2ccccc2)=C(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)C1C
InChIInChI=1S/C24H20F4N4O/c1-13-14(2)29-22(15-7-5-4-6-8-15)21(13)30-23(33)17-11-16(20-9-10-32(3)31-20)18(12-19(17)25)24(26,27)28/h4-13H,1-3H3,(H,30,33)
InChIKeyJTUMNIWTRCPPSU-UHFFFAOYSA-N
MW456.44 g/mol
LogP5.45
Rot. Bonds4

About N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 129192665) has the molecular formula C24H20F4N4O and a molecular weight of 456.44 g/mol. Its IUPAC name is N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID129192665
Molecular FormulaC24H20F4N4O
Molecular Weight456.44 g/mol
Exact Mass456.16
IUPAC NameN-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC1=NC(c2ccccc2)=C(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)C1C
InChIInChI=1S/C24H20F4N4O/c1-13-14(2)29-22(15-7-5-4-6-8-15)21(13)30-23(33)17-11-16(20-9-10-32(3)31-20)18(12-19(17)25)24(26,27)28/h4-13H,1-3H3,(H,30,33)
InChIKeyJTUMNIWTRCPPSU-UHFFFAOYSA-N
XLogP5.45
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 129192665) is N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC1=NC(c2ccccc2)=C(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)C1C.
What is the InChIKey of N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is JTUMNIWTRCPPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O/c1-13-14(2)29-22(15-7-5-4-6-8-15)21(13)30-23(33)17-11-16(20-9-10-32(3)31-20)18(12-19(17)25)24(26,27)28/h4-13H,1-3H3,(H,30,33).
What are the key properties of N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 456.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-5-phenyl-3H-pyrrol-4-yl)-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129192665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).