ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate

C20H17F4N3O3 — CID 29021418

IUPACethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17F4N3O3/c1-2-30-18(29)26-19(20(22,23)24)17(28)27(12-13-8-10-15(21)11-9-13)16(25-19)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyLBPLFHZZQYMIIN-LJQANCHMSA-N
MW423.37 g/mol
LogP3.62
Rot. Bonds5

About ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate

ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (PubChem CID 29021418) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
PubChem CID29021418
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Nameethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H17F4N3O3/c1-2-30-18(29)26-19(20(22,23)24)17(28)27(12-13-8-10-15(21)11-9-13)16(25-19)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyLBPLFHZZQYMIIN-LJQANCHMSA-N
XLogP3.62
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]-2-methylpropanamide
CID 17344368
4-tert-butyl-N-[1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 46502796
(5S)-3-[(4-fluorophenyl)methyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one
CID 7623321
3,4,5-trimethoxy-N-[1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344473
N-[5-oxo-2-phenyl-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4909296
(5S)-3-benzyl-5-[(6-methyl-2-pyridinyl)amino]-2-phenyl-5-(trifluoromethyl)imidazol-4-one
CID 29072701
(5R)-3-benzyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-phenyl-5-(trifluoromethyl)imidazol-4-one
CID 51971376
4-chloro-N-[5-oxo-2-phenyl-1-propyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344357
ethyl N-[(4R)-5-oxo-2-phenyl-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)imidazol-3-ium-4-yl]carbamate
CID 7580956
3-methyl-N-[5-oxo-2-phenyl-1-propyl-4-(trifluoromethyl)imidazol-4-yl]butanamide
CID 17344601
N-[(4R)-5-oxo-2-phenyl-1-prop-2-enyl-4-(trifluoromethyl)imidazol-4-yl]propanamide
CID 29057100
N-[5-oxo-2-phenyl-1-(2-phenylethyl)-4-(trifluoromethyl)imidazol-4-yl]pentanamide
CID 17344604

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The IUPAC name of ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (CID 29021418) is ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate is CCOC(=O)N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The InChIKey is LBPLFHZZQYMIIN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-2-30-18(29)26-19(20(22,23)24)17(28)27(12-13-8-10-15(21)11-9-13)16(25-19)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,26,29)/t19-/m1/s1.
What are the key properties of ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate has a molecular weight of 423.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate is sourced from PubChem (CID 29021418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).