ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate

C19H18F3N4O3+ — CID 7580956

IUPACethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate
SMILESCCOC(=O)N[C@@]1(C(F)(F)F)[NH+]=C(c2ccccc2)N(Cc2ccncc2)C1=O
InChIInChI=1S/C19H17F3N4O3/c1-2-29-17(28)25-18(19(20,21)22)16(27)26(12-13-8-10-23-11-9-13)15(24-18)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,25,28)/p+1/t18-/m0/s1
InChIKeyBUSRQFTZEVICMN-SFHVURJKSA-O
MW407.37 g/mol
LogP0.96
Rot. Bonds5

About ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate

ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate (PubChem CID 7580956) has the molecular formula C19H18F3N4O3+ and a molecular weight of 407.37 g/mol. Its IUPAC name is ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate
PubChem CID7580956
Molecular FormulaC19H18F3N4O3+
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Nameethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate
SMILESCCOC(=O)N[C@@]1(C(F)(F)F)[NH+]=C(c2ccccc2)N(Cc2ccncc2)C1=O
InChIInChI=1S/C19H17F3N4O3/c1-2-29-17(28)25-18(19(20,21)22)16(27)26(12-13-8-10-23-11-9-13)15(24-18)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,25,28)/p+1/t18-/m0/s1
InChIKeyBUSRQFTZEVICMN-SFHVURJKSA-O
XLogP0.96
TPSA85.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 29021418
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
CID 42587829
N-[1-benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]-2-methylpropanamide
CID 17344368
N-[5-oxo-2-phenyl-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4909296
tert-butyl N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]carbamate
CID 97489697
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406
ethyl 3-benzyl-5-methyl-2-phenyl-4-pyridin-4-yl-4H-imidazole-5-carboxylate
CID 10069519
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
N-[1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)imidazol-4-yl]-4-chlorobenzamide
CID 17344621
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate?
The IUPAC name of ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate (CID 7580956) is ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate.
What is the SMILES notation for ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate?
The canonical SMILES for ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate is CCOC(=O)N[C@@]1(C(F)(F)F)[NH+]=C(c2ccccc2)N(Cc2ccncc2)C1=O.
What is the InChIKey of ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate?
The InChIKey is BUSRQFTZEVICMN-SFHVURJKSA-O. The full InChI is InChI=1S/C19H17F3N4O3/c1-2-29-17(28)25-18(19(20,21)22)16(27)26(12-13-8-10-23-11-9-13)15(24-18)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,25,28)/p+1/t18-/m0/s1.
What are the key properties of ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate?
ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate has a molecular weight of 407.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate is sourced from PubChem (CID 7580956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).