N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide

C15H14F3N3O — CID 157177699

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
SMILESCC1=NCC(C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H14F3N3O/c1-9-6-14(2,8-20-9)13(22)21-11-4-3-10(7-19)12(5-11)15(16,17)18/h3-5H,6,8H2,1-2H3,(H,21,22)
InChIKeyHCBIGNGDBNGARD-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.39
Rot. Bonds2

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide (PubChem CID 157177699) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
PubChem CID157177699
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
SMILESCC1=NCC(C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H14F3N3O/c1-9-6-14(2,8-20-9)13(22)21-11-4-3-10(7-19)12(5-11)15(16,17)18/h3-5H,6,8H2,1-2H3,(H,21,22)
InChIKeyHCBIGNGDBNGARD-UHFFFAOYSA-N
XLogP3.39
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 16756515
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 66619964
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
CID 87077785
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 71045740
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 65485523
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16757068
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide
CID 143231336
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1-phenylimidazolidine-4-carboxamide
CID 11696738
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
CID 167577383
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide (CID 157177699) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide is CC1=NCC(C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide?
The InChIKey is HCBIGNGDBNGARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-9-6-14(2,8-20-9)13(22)21-11-4-3-10(7-19)12(5-11)15(16,17)18/h3-5H,6,8H2,1-2H3,(H,21,22).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide has a molecular weight of 309.29 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide is sourced from PubChem (CID 157177699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).