N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide

C23H25F3N6O2 — CID 134194565

IUPACN-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCC[C@H](c2nc(-c3cnc4n3CCOC4)n[nH]2)C1
InChIInChI=1S/C23H25F3N6O2/c1-31(22(33)15-5-2-6-16(10-15)23(24,25)26)17-7-3-4-14(11-17)20-28-21(30-29-20)18-12-27-19-13-34-9-8-32(18)19/h2,5-6,10,12,14,17H,3-4,7-9,11,13H2,1H3,(H,28,29,30)/t14-,17+/m0/s1
InChIKeyRNWZMGMGHXDDTR-WMLDXEAASA-N
MW474.49 g/mol
LogP4.02
Rot. Bonds4

About N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide

N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 134194565) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID134194565
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC NameN-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCC[C@H](c2nc(-c3cnc4n3CCOC4)n[nH]2)C1
InChIInChI=1S/C23H25F3N6O2/c1-31(22(33)15-5-2-6-16(10-15)23(24,25)26)17-7-3-4-14(11-17)20-28-21(30-29-20)18-12-27-19-13-34-9-8-32(18)19/h2,5-6,10,12,14,17H,3-4,7-9,11,13H2,1H3,(H,28,29,30)/t14-,17+/m0/s1
InChIKeyRNWZMGMGHXDDTR-WMLDXEAASA-N
XLogP4.02
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10196385, Example 1
CID 135205863
N-(3-(2-(1-methyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883539
N-[(1R,3S)-3-[3-[3-(2,2-difluoroethyl)-5-methylimidazol-4-yl]-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 134194625
N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 134194661
CID 135218927
CID 135218927
CID 135218928
CID 135218928
CID 135219010
CID 135219010
CID 135219039
CID 135219039
N-methyl-N-[(1R,3S)-3-[3-(5-methyl-1H-imidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 137285183
N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 141753906
[2-fluoro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86270816
N-methyl-N-[(1R,3S)-3-[3-(2-methyl-1H-imidazol-5-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 137285189

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide (CID 134194565) is N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCC[C@H](c2nc(-c3cnc4n3CCOC4)n[nH]2)C1.
What is the InChIKey of N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is RNWZMGMGHXDDTR-WMLDXEAASA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-31(22(33)15-5-2-6-16(10-15)23(24,25)26)17-7-3-4-14(11-17)20-28-21(30-29-20)18-12-27-19-13-34-9-8-32(18)19/h2,5-6,10,12,14,17H,3-4,7-9,11,13H2,1H3,(H,28,29,30)/t14-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide?
N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 474.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134194565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).