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

C19H16F7N5O2 — CID 177050838

IUPAC2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.Fc1cnc(C(F)(F)F)cc1-c1nc2c(o1)CCCC2
InChIInChI=1S/C13H10F4N2O.C6H6F3N3O/c14-8-6-18-11(13(15,16)17)5-7(8)12-19-9-3-1-2-4-10(9)20-12;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-6H,1-4H2;2H,1H3,(H2,10,13)
InChIKeyKUNFUFYNMVOCJW-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.31
Rot. Bonds2

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

2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 177050838) has the molecular formula C19H16F7N5O2 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID177050838
Molecular FormulaC19H16F7N5O2
Molecular Weight479.36 g/mol
Exact Mass479.12
IUPAC Name2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(N)=O.Fc1cnc(C(F)(F)F)cc1-c1nc2c(o1)CCCC2
InChIInChI=1S/C13H10F4N2O.C6H6F3N3O/c14-8-6-18-11(13(15,16)17)5-7(8)12-19-9-3-1-2-4-10(9)20-12;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-6H,1-4H2;2H,1H3,(H2,10,13)
InChIKeyKUNFUFYNMVOCJW-UHFFFAOYSA-N
XLogP4.31
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 177050838) is 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(N)=O.Fc1cnc(C(F)(F)F)cc1-c1nc2c(o1)CCCC2.
What is the InChIKey of 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KUNFUFYNMVOCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O.C6H6F3N3O/c14-8-6-18-11(13(15,16)17)5-7(8)12-19-9-3-1-2-4-10(9)20-12;1-12-3(5(10)13)2-4(11-12)6(7,8)9/h5-6H,1-4H2;2H,1H3,(H2,10,13).
What are the key properties of 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 479.36 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 177050838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).