2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H20F3N5O3 — CID 177050150

IUPAC2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2nc3c(o2)CCCC3)ccn1.Cn1nc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C13H14N2O2.C6H6F3N3O/c1-16-12-8-9(6-7-14-12)13-15-10-4-2-3-5-11(10)17-13;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h6-8H,2-5H2,1H3;2H,1H3,(H2,10,13)
InChIKeyWVKPSNSVIIYHIR-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.16
Rot. Bonds3

About 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 177050150) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID177050150
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cc(-c2nc3c(o2)CCCC3)ccn1.Cn1nc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C13H14N2O2.C6H6F3N3O/c1-16-12-8-9(6-7-14-12)13-15-10-4-2-3-5-11(10)17-13;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h6-8H,2-5H2,1H3;2H,1H3,(H2,10,13)
InChIKeyWVKPSNSVIIYHIR-UHFFFAOYSA-N
XLogP3.16
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 177050150) is 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cc(-c2nc3c(o2)CCCC3)ccn1.Cn1nc(C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WVKPSNSVIIYHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C6H6F3N3O/c1-16-12-8-9(6-7-14-12)13-15-10-4-2-3-5-11(10)17-13;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h6-8H,2-5H2,1H3;2H,1H3,(H2,10,13).
What are the key properties of 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 423.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 177050150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).