(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C23H20F3N5O2 — CID 67607112

IUPAC(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCOc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H20F3N5O2/c1-14-12-30(13-27-14)18-8-7-15(11-19(18)32-2)21-28-22-20(33-10-9-31(22)29-21)16-5-3-4-6-17(16)23(24,25)26/h3-8,11-13,20H,9-10H2,1-2H3/t20-/m0/s1
InChIKeyGSJRIJNVASEMGE-FQEVSTJZSA-N
MW455.44 g/mol
LogP4.59
Rot. Bonds4

About (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 67607112) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
PubChem CID67607112
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCOc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H20F3N5O2/c1-14-12-30(13-27-14)18-8-7-15(11-19(18)32-2)21-28-22-20(33-10-9-31(22)29-21)16-5-3-4-6-17(16)23(24,25)26/h3-8,11-13,20H,9-10H2,1-2H3/t20-/m0/s1
InChIKeyGSJRIJNVASEMGE-FQEVSTJZSA-N
XLogP4.59
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-methyl-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 66856976
(8R)-8-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66857407
(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66857040
2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-methyl-5-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 67607345
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67346923
(8R)-8-(4-fluoro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66855889
(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 159586904
8-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66857592
(8R)-8-(4-fluoro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;hydrochloride
CID 67605970
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-8H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
CID 141306452
(8R)-6,6-difluoro-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 70226905
4-methoxy-2-[(8R)-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-1H-indole-5-carbonitrile
CID 155521256

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The IUPAC name of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 67607112) is (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1.
What is the InChIKey of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The InChIKey is GSJRIJNVASEMGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-14-12-30(13-27-14)18-8-7-15(11-19(18)32-2)21-28-22-20(33-10-9-31(22)29-21)16-5-3-4-6-17(16)23(24,25)26/h3-8,11-13,20H,9-10H2,1-2H3/t20-/m0/s1.
What are the key properties of (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
(8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 455.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 67607112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).