6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one

C18H20F4N4O — CID 138403703

IUPAC6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCCC(c1ccc(C(F)(F)F)cc1F)n1cnc(C2CC(=O)NC(C)N2)c1
InChIInChI=1S/C18H20F4N4O/c1-3-16(12-5-4-11(6-13(12)19)18(20,21)22)26-8-15(23-9-26)14-7-17(27)25-10(2)24-14/h4-6,8-10,14,16,24H,3,7H2,1-2H3,(H,25,27)
InChIKeyXRQQATYOCFPGAH-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.54
Rot. Bonds4

About 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one

6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 138403703) has the molecular formula C18H20F4N4O and a molecular weight of 384.38 g/mol. Its IUPAC name is 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID138403703
Molecular FormulaC18H20F4N4O
Molecular Weight384.38 g/mol
Exact Mass384.16
IUPAC Name6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCCC(c1ccc(C(F)(F)F)cc1F)n1cnc(C2CC(=O)NC(C)N2)c1
InChIInChI=1S/C18H20F4N4O/c1-3-16(12-5-4-11(6-13(12)19)18(20,21)22)26-8-15(23-9-26)14-7-17(27)25-10(2)24-14/h4-6,8-10,14,16,24H,3,7H2,1-2H3,(H,25,27)
InChIKeyXRQQATYOCFPGAH-UHFFFAOYSA-N
XLogP3.54
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Difluoromethyl)-5-{[(2-Methylpropanoyl)amino]methyl}-N-{5-Methyl-4-[4-(Trifluoromethyl)phenyl]-1h-Imidazol-2-Yl}pyridine-3-Carboxamide
CID 71059525
6-((2-(1H-Imidazol-5-yl)ethyl)amino)-N-(4-(trifluoromethyl)phenyl)heptanamide
CID 124846
3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(3-fluorophenyl)propanamide
CID 9862335
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10238900
4-{5-[(2-Oxo-1-phenethyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9930818
(3R)-3-amino-1-(4-benzyl-1-methyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10255762
(3R)-1-(4-(4-fluorobenzyl)-1-methyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10324641
(3R)-3-amino-1-(1,4-dimethyl-2-(trifluoromethyl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10433039
12-Butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10893600
4-{5-[2-(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-ethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 10894628
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-{5-[2-(2-Oxo-1-phenethyl-pyrrolidin-3-ylamino)-ethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11004204

Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one (CID 138403703) is 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one is CCC(c1ccc(C(F)(F)F)cc1F)n1cnc(C2CC(=O)NC(C)N2)c1.
What is the InChIKey of 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is XRQQATYOCFPGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O/c1-3-16(12-5-4-11(6-13(12)19)18(20,21)22)26-8-15(23-9-26)14-7-17(27)25-10(2)24-14/h4-6,8-10,14,16,24H,3,7H2,1-2H3,(H,25,27).
What are the key properties of 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one?
6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 384.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]imidazol-4-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 138403703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).