5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C21H21F6N3O2 — CID 178041801

IUPAC5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCCCCC(CC)c1cc(C(F)(F)F)cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)n1
InChIInChI=1S/C21H21F6N3O2/c1-3-5-6-11(4-2)14-9-12(20(22,23)24)10-15(29-14)13-7-8-28-18-16(13)17(21(25,26)27)32-19(31)30-18/h7-11,17H,3-6H2,1-2H3,(H,28,30,31)
InChIKeyUNPFKMFPUCTQBJ-UHFFFAOYSA-N
MW461.41 g/mol
LogP7.01
Rot. Bonds6

About 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178041801) has the molecular formula C21H21F6N3O2 and a molecular weight of 461.41 g/mol. Its IUPAC name is 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178041801
Molecular FormulaC21H21F6N3O2
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCCCCC(CC)c1cc(C(F)(F)F)cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)n1
InChIInChI=1S/C21H21F6N3O2/c1-3-5-6-11(4-2)14-9-12(20(22,23)24)10-15(29-14)13-7-8-28-18-16(13)17(21(25,26)27)32-19(31)30-18/h7-11,17H,3-6H2,1-2H3,(H,28,30,31)
InChIKeyUNPFKMFPUCTQBJ-UHFFFAOYSA-N
XLogP7.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178041801) is 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is CCCCC(CC)c1cc(C(F)(F)F)cc(-c2ccnc3c2C(C(F)(F)F)OC(=O)N3)n1.
What is the InChIKey of 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is UNPFKMFPUCTQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O2/c1-3-5-6-11(4-2)14-9-12(20(22,23)24)10-15(29-14)13-7-8-28-18-16(13)17(21(25,26)27)32-19(31)30-18/h7-11,17H,3-6H2,1-2H3,(H,28,30,31).
What are the key properties of 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 461.41 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).