6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C21H19F3N4O3 — CID 87053972

IUPAC6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc(C2Cn3nnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3CO2)cc1
InChIInChI=1S/C21H19F3N4O3/c1-30-16-7-5-14(6-8-16)18-11-28-17(12-31-18)19(26-27-28)20(29)25-10-13-3-2-4-15(9-13)21(22,23)24/h2-9,18H,10-12H2,1H3,(H,25,29)
InChIKeyPRHFMECQCLDBTH-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.51
Rot. Bonds5

About 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 87053972) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID87053972
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc(C2Cn3nnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3CO2)cc1
InChIInChI=1S/C21H19F3N4O3/c1-30-16-7-5-14(6-8-16)18-11-28-17(12-31-18)19(26-27-28)20(29)25-10-13-3-2-4-15(9-13)21(22,23)24/h2-9,18H,10-12H2,1H3,(H,25,29)
InChIKeyPRHFMECQCLDBTH-UHFFFAOYSA-N
XLogP3.51
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-6-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126839
(6R)-N-[(3-fluorophenyl)methyl]-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126077
N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890753
(6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127745
6-(4-methoxyphenyl)-N-(2-pyridin-4-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893836
(6R)-N-[(3-ethoxyphenyl)methyl]-6-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
CID 125127981
(6S)-N-(2-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126536
(6R)-N-(4-bromophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127284
N-[(4-fluorophenyl)methyl]-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893712
(6R)-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127659
(6S)-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127658
N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890849

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 87053972) is 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is COc1ccc(C2Cn3nnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3CO2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is PRHFMECQCLDBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-30-16-7-5-14(6-8-16)18-11-28-17(12-31-18)19(26-27-28)20(29)25-10-13-3-2-4-15(9-13)21(22,23)24/h2-9,18H,10-12H2,1H3,(H,25,29).
What are the key properties of 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 87053972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).