N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide

C15H14F3N3O — CID 167577383

IUPACN-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CN=C(C(F)(F)F)C2)cc1C
InChIInChI=1S/C15H14F3N3O/c1-9-6-10(4-5-11(9)19-3)21-13(22)14(2)7-12(20-8-14)15(16,17)18/h4-6H,7-8H2,1-2H3,(H,21,22)
InChIKeyQHTLMKWYHOKCRW-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.90
Rot. Bonds2

About N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide

N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide (PubChem CID 167577383) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
PubChem CID167577383
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC NameN-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)C2(C)CN=C(C(F)(F)F)C2)cc1C
InChIInChI=1S/C15H14F3N3O/c1-9-6-10(4-5-11(9)19-3)21-13(22)14(2)7-12(20-8-14)15(16,17)18/h4-6H,7-8H2,1-2H3,(H,21,22)
InChIKeyQHTLMKWYHOKCRW-UHFFFAOYSA-N
XLogP3.90
TPSA45.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855235
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
CID 157177699
(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide
CID 140851065
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855252
3-[(4-acetamidophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855244
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
N-[4-(dimethylamino)-3-methylphenyl]-1-methylcyclopropane-1-carboxamide
CID 117059853
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80587920
N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-1-(2,2,2-trifluoroacetyl)pyrazolidine-3-carboxamide
CID 59855264
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119697626
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 90994022
(2E)-2-tert-butylsulfinylimino-N-(4-isocyano-3-methylphenyl)propanamide
CID 58510311

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide?
The IUPAC name of N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide (CID 167577383) is N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide.
What is the SMILES notation for N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide?
The canonical SMILES for N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide is [C-]#[N+]c1ccc(NC(=O)C2(C)CN=C(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide?
The InChIKey is QHTLMKWYHOKCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-9-6-10(4-5-11(9)19-3)21-13(22)14(2)7-12(20-8-14)15(16,17)18/h4-6H,7-8H2,1-2H3,(H,21,22).
What are the key properties of N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide?
N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide has a molecular weight of 309.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide is sourced from PubChem (CID 167577383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).