N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide

C15H12F3N3O2 — CID 7421302

IUPACN-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
SMILESCC1=C(C#N)[C@@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C15H12F3N3O2/c1-8-3-5-10(6-4-8)12(22)21-14(15(16,17)18)11(7-19)9(2)20-13(14)23/h3-6H,1-2H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyWFGOSKHUYKHKGS-AWEZNQCLSA-N
MW323.27 g/mol
LogP1.95
Rot. Bonds2

About N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide

N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide (PubChem CID 7421302) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
PubChem CID7421302
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC NameN-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
SMILESCC1=C(C#N)[C@@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N1
InChIInChI=1S/C15H12F3N3O2/c1-8-3-5-10(6-4-8)12(22)21-14(15(16,17)18)11(7-19)9(2)20-13(14)23/h3-6H,1-2H3,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKeyWFGOSKHUYKHKGS-AWEZNQCLSA-N
XLogP1.95
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]benzamide
CID 7303450
N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]thiophene-2-carboxamide
CID 7107011
(4S)-2-methyl-4-[(5-methylpyridin-1-ium-2-yl)amino]-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 7484869
N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 7023819
N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 4517889
4-methyl-N-[(5S)-1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 25287702
4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 3598826
N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 3892967
N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 25287700
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide?
The IUPAC name of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide (CID 7421302) is N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide is CC1=C(C#N)[C@@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(=O)N1.
What is the InChIKey of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide?
The InChIKey is WFGOSKHUYKHKGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-8-3-5-10(6-4-8)12(22)21-14(15(16,17)18)11(7-19)9(2)20-13(14)23/h3-6H,1-2H3,(H,20,23)(H,21,22)/t14-/m0/s1.
What are the key properties of N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide?
N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide has a molecular weight of 323.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 7421302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).