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

C21H20F3N3O4 — CID 29033771

IUPACethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2OC)C1=O
InChIInChI=1S/C21H20F3N3O4/c1-3-31-19(29)26-20(21(22,23)24)18(28)27(13-15-11-7-8-12-16(15)30-2)17(25-20)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyVRKWVIVRWREXLY-FQEVSTJZSA-N
MW435.40 g/mol
LogP3.49
Rot. Bonds6

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

ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (PubChem CID 29033771) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
PubChem CID29033771
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Nameethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
SMILESCCOC(=O)N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2OC)C1=O
InChIInChI=1S/C21H20F3N3O4/c1-3-31-19(29)26-20(21(22,23)24)18(28)27(13-15-11-7-8-12-16(15)30-2)17(25-20)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyVRKWVIVRWREXLY-FQEVSTJZSA-N
XLogP3.49
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{2-(4-Methoxy-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester
CID 10370563
1-[(4-Fluorophenyl)methyl]-3-[(2-methoxyphenyl)methylamino]pyrazin-2-one
CID 46337612
N-[(4R)-1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]cyclohexanecarboxamide
CID 92699003
N-[1-cyclohexyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-methoxybenzamide
CID 16764093
2-[(7,8-Difluoro-2-oxo-1,3-benzoxazin-4-yl)amino]propanamide
CID 69986055
Tert-butyl 4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70828753
Tert-butyl 8-oxo-6-[3-(trifluoromethoxy)phenyl]-2,5,7-triazaspiro[3.4]oct-5-ene-2-carboxylate
CID 70828756
Tert-butyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933161
[3-(2-Methoxyphenyl)-3-[[2-[3-(4-methylphenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
CID 144054188
4-[2-(5-Fluoro-2-methoxyphenyl)-5-(5-methylidenecyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 164070311
tert-butyl (3R)-3-[[3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-5-oxo-1,2,4-triazin-6-yl]amino]piperidine-1-carboxylate
CID 166125190
6-[1-[Ethyl(methyl)amino]butan-2-ylamino]-3-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one;molecular hydrogen
CID 166125202

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The IUPAC name of ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate (CID 29033771) is ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[(4R)-1-[(2-methoxyphenyl)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(Cc2ccccc2OC)C1=O.
What is the InChIKey of ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
The InChIKey is VRKWVIVRWREXLY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-3-31-19(29)26-20(21(22,23)24)18(28)27(13-15-11-7-8-12-16(15)30-2)17(25-20)14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate?
ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate has a molecular weight of 435.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4R)-1-[(2-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate is sourced from PubChem (CID 29033771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).