(6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C21H14F4N4O2 — CID 125126887

IUPAC(6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESFc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1
InChIInChI=1S/C21H14F4N4O2/c22-15-6-4-12(5-7-15)18-10-29-16(11-30-18)9-17(27-29)20-26-19(28-31-20)13-2-1-3-14(8-13)21(23,24)25/h1-9,18H,10-11H2/t18-/m1/s1
InChIKeyJKWMLVCHBVTSGI-GOSISDBHSA-N
MW430.36 g/mol
LogP5.03
Rot. Bonds3

About (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

(6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 125126887) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID125126887
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Name(6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESFc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1
InChIInChI=1S/C21H14F4N4O2/c22-15-6-4-12(5-7-15)18-10-29-16(11-30-18)9-17(27-29)20-26-19(28-31-20)13-2-1-3-14(8-13)21(23,24)25/h1-9,18H,10-11H2/t18-/m1/s1
InChIKeyJKWMLVCHBVTSGI-GOSISDBHSA-N
XLogP5.03
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine with MolForge

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Related Compounds

6-(4-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889339
(6S)-6-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125125915
(6R)-6-(4-fluorophenyl)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127956
6-(4-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889925
(6S)-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125126164
6-(4-fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
CID 91894198
(6S)-6-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128971
(6R)-6-(4-chlorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125125786
(6S)-6-(4-chlorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125125785
(6R)-6-(4-ethoxyphenyl)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128208
6-(4-fluorophenyl)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889961
6-(4-fluorophenyl)-2-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889978

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 125126887) is (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is Fc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is JKWMLVCHBVTSGI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c22-15-6-4-12(5-7-15)18-10-29-16(11-30-18)9-17(27-29)20-26-19(28-31-20)13-2-1-3-14(8-13)21(23,24)25/h1-9,18H,10-11H2/t18-/m1/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
(6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 430.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 125126887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).