7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C29H27F4N3O4 — CID 58577792

IUPAC7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C29H27F4N3O4/c1-17(37)18-2-7-22(8-3-18)40-27-11-5-20(16-34-27)19-4-10-25-26(14-19)39-13-12-36(25)28(38)35-24-9-6-21(30)15-23(24)29(31,32)33/h4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,35,38)
InChIKeyVMOBVYONZCWZJN-UHFFFAOYSA-N
MW557.54 g/mol
LogP6.86
Rot. Bonds5

About 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577792) has the molecular formula C29H27F4N3O4 and a molecular weight of 557.54 g/mol. Its IUPAC name is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577792
Molecular FormulaC29H27F4N3O4
Molecular Weight557.54 g/mol
Exact Mass557.19
IUPAC Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C29H27F4N3O4/c1-17(37)18-2-7-22(8-3-18)40-27-11-5-20(16-34-27)19-4-10-25-26(14-19)39-13-12-36(25)28(38)35-24-9-6-21(30)15-23(24)29(31,32)33/h4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,35,38)
InChIKeyVMOBVYONZCWZJN-UHFFFAOYSA-N
XLogP6.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577792) is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is VMOBVYONZCWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O4/c1-17(37)18-2-7-22(8-3-18)40-27-11-5-20(16-34-27)19-4-10-25-26(14-19)39-13-12-36(25)28(38)35-24-9-6-21(30)15-23(24)29(31,32)33/h4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,35,38).
What are the key properties of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).