1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea

C16H17F5N4O — CID 87003618

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)Cc1nccn1C(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F5N4O/c1-10(11-3-5-12(6-4-11)16(19,20)21)23-15(26)24(2)9-13-22-7-8-25(13)14(17)18/h3-8,10,14H,9H2,1-2H3,(H,23,26)
InChIKeyFFDBJNJSTBUYPB-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.20
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 87003618) has the molecular formula C16H17F5N4O and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID87003618
Molecular FormulaC16H17F5N4O
Molecular Weight376.33 g/mol
Exact Mass376.13
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)Cc1nccn1C(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F5N4O/c1-10(11-3-5-12(6-4-11)16(19,20)21)23-15(26)24(2)9-13-22-7-8-25(13)14(17)18/h3-8,10,14H,9H2,1-2H3,(H,23,26)
InChIKeyFFDBJNJSTBUYPB-UHFFFAOYSA-N
XLogP4.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(1-phenylethyl)urea
CID 86998907
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 78889726
3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
CID 87038968
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea
CID 129392780
2-(4-chlorophenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylacetamide
CID 134044459
3-amino-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 38343857
1-amino-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylcyclohexane-1-carboxamide;dihydrochloride
CID 119853720
3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51935240
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea
CID 78891238
tert-butyl N-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 78848789
N-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazole-1-carboxamide
CID 81258195

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 87003618) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is CC(NC(=O)N(C)Cc1nccn1C(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is FFDBJNJSTBUYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N4O/c1-10(11-3-5-12(6-4-11)16(19,20)21)23-15(26)24(2)9-13-22-7-8-25(13)14(17)18/h3-8,10,14H,9H2,1-2H3,(H,23,26).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 376.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 87003618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).