4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C28H25F4N3O5 — CID 46927784

IUPAC4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C28H25F4N3O5/c29-19-5-8-22(21(14-19)28(30,31)32)34-27(38)35-11-12-39-24-13-17(3-9-23(24)35)18-4-10-25(33-15-18)40-20-6-1-16(2-7-20)26(36)37/h3-5,8-10,13-16,20H,1-2,6-7,11-12H2,(H,34,38)(H,36,37)
InChIKeyMIRFEAFVHOWPLX-UHFFFAOYSA-N
MW559.52 g/mol
LogP6.36
Rot. Bonds5

About 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 46927784) has the molecular formula C28H25F4N3O5 and a molecular weight of 559.52 g/mol. Its IUPAC name is 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID46927784
Molecular FormulaC28H25F4N3O5
Molecular Weight559.52 g/mol
Exact Mass559.17
IUPAC Name4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C28H25F4N3O5/c29-19-5-8-22(21(14-19)28(30,31)32)34-27(38)35-11-12-39-24-13-17(3-9-23(24)35)18-4-10-25(33-15-18)40-20-6-1-16(2-7-20)26(36)37/h3-5,8-10,13-16,20H,1-2,6-7,11-12H2,(H,34,38)(H,36,37)
InChIKeyMIRFEAFVHOWPLX-UHFFFAOYSA-N
XLogP6.36
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 46927784) is 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is MIRFEAFVHOWPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O5/c29-19-5-8-22(21(14-19)28(30,31)32)34-27(38)35-11-12-39-24-13-17(3-9-23(24)35)18-4-10-25(33-15-18)40-20-6-1-16(2-7-20)26(36)37/h3-5,8-10,13-16,20H,1-2,6-7,11-12H2,(H,34,38)(H,36,37).
What are the key properties of 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 559.52 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46927784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).