6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide

C21H14F6N4O2 — CID 88943349

IUPAC6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C21H14F6N4O2/c22-20(23,24)13-3-1-2-12(10-13)15-4-5-16-18(29-15)31(8-9-33-16)19(32)30-17-11-14(6-7-28-17)21(25,26)27/h1-7,10-11H,8-9H2,(H,28,30,32)
InChIKeyLPWFIQVVLXCFGS-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.61
Rot. Bonds2

About 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide

6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide (PubChem CID 88943349) has the molecular formula C21H14F6N4O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
PubChem CID88943349
Molecular FormulaC21H14F6N4O2
Molecular Weight468.36 g/mol
Exact Mass468.10
IUPAC Name6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C21H14F6N4O2/c22-20(23,24)13-3-1-2-12(10-13)15-4-5-16-18(29-15)31(8-9-33-16)19(32)30-17-11-14(6-7-28-17)21(25,26)27/h1-7,10-11H,8-9H2,(H,28,30,32)
InChIKeyLPWFIQVVLXCFGS-UHFFFAOYSA-N
XLogP5.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide (CID 88943349) is 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide is O=C(Nc1cc(C(F)(F)F)ccn1)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?
The InChIKey is LPWFIQVVLXCFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O2/c22-20(23,24)13-3-1-2-12(10-13)15-4-5-16-18(29-15)31(8-9-33-16)19(32)30-17-11-14(6-7-28-17)21(25,26)27/h1-7,10-11H,8-9H2,(H,28,30,32).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide?
6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 88943349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).