(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

C13H10F3N3O3 — CID 67130092

IUPAC(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCN1C[C@H](C(=O)O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H10F3N3O3/c1-18-6-10(11(20)21)19(12(18)22)8-3-2-7(5-17)9(4-8)13(14,15)16/h2-4,10H,6H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyXLHVFSYMOBPJBR-SNVBAGLBSA-N
MW313.24 g/mol
LogP1.90
Rot. Bonds2

About (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 67130092) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID67130092
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCN1C[C@H](C(=O)O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C13H10F3N3O3/c1-18-6-10(11(20)21)19(12(18)22)8-3-2-7(5-17)9(4-8)13(14,15)16/h2-4,10H,6H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyXLHVFSYMOBPJBR-SNVBAGLBSA-N
XLogP1.90
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56961126
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
(3aS,4S,5S,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxy-4,7-dimethyl-1-oxo-3a,5,6,7a-tetrahydro-3H-4,7-epoxyisoindole-5-carboxylic acid
CID 156861356
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide
CID 71599289
4-[(3aS,7aS)-3-(6-acetyl-3-pyridinyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile;sulfane
CID 159134202
4-[2-hydroxy-3-(4-hydroxybutyl)-4,4-dimethyl-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170198667
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139895087

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CID 67130092) is (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is CN1C[C@H](C(=O)O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is XLHVFSYMOBPJBR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-18-6-10(11(20)21)19(12(18)22)8-3-2-7(5-17)9(4-8)13(14,15)16/h2-4,10H,6H2,1H3,(H,20,21)/t10-/m1/s1.
What are the key properties of (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 313.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 67130092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).