2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol

C26H25F4N3O3 — CID 118308015

IUPAC2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc(C(F)(F)F)cc3O)c2N2CCC3NCCOC3C2)c1
InChIInChI=1S/C26H25F4N3O3/c1-35-18-9-15(8-17(27)11-18)20-12-31-13-21(19-3-2-16(10-23(19)34)26(28,29)30)25(20)33-6-4-22-24(14-33)36-7-5-32-22/h2-3,8-13,22,24,32,34H,4-7,14H2,1H3
InChIKeyGSKRFCGFFPRSDS-UHFFFAOYSA-N
MW503.50 g/mol
LogP4.85
Rot. Bonds4

About 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol

2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol (PubChem CID 118308015) has the molecular formula C26H25F4N3O3 and a molecular weight of 503.50 g/mol. Its IUPAC name is 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol
PubChem CID118308015
Molecular FormulaC26H25F4N3O3
Molecular Weight503.50 g/mol
Exact Mass503.18
IUPAC Name2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol
SMILESCOc1cc(F)cc(-c2cncc(-c3ccc(C(F)(F)F)cc3O)c2N2CCC3NCCOC3C2)c1
InChIInChI=1S/C26H25F4N3O3/c1-35-18-9-15(8-17(27)11-18)20-12-31-13-21(19-3-2-16(10-23(19)34)26(28,29)30)25(20)33-6-4-22-24(14-33)36-7-5-32-22/h2-3,8-13,22,24,32,34H,4-7,14H2,1H3
InChIKeyGSKRFCGFFPRSDS-UHFFFAOYSA-N
XLogP4.85
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol (CID 118308015) is 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol is COc1cc(F)cc(-c2cncc(-c3ccc(C(F)(F)F)cc3O)c2N2CCC3NCCOC3C2)c1.
What is the InChIKey of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol?
The InChIKey is GSKRFCGFFPRSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O3/c1-35-18-9-15(8-17(27)11-18)20-12-31-13-21(19-3-2-16(10-23(19)34)26(28,29)30)25(20)33-6-4-22-24(14-33)36-7-5-32-22/h2-3,8-13,22,24,32,34H,4-7,14H2,1H3.
What are the key properties of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol?
2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol has a molecular weight of 503.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 118308015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).