2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile

C23H20F3N3O4 — CID 134226511

IUPAC2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)17-2-4-19(16(9-17)11-27)32-12-14-5-7-29(8-6-14)22(31)15-1-3-20-18(10-15)28-21(30)13-33-20/h1-4,9-10,14H,5-8,12-13H2,(H,28,30)
InChIKeyLFDBBSRBBVSUPL-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.84
Rot. Bonds4

About 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile

2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile (PubChem CID 134226511) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile
PubChem CID134226511
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C23H20F3N3O4/c24-23(25,26)17-2-4-19(16(9-17)11-27)32-12-14-5-7-29(8-6-14)22(31)15-1-3-20-18(10-15)28-21(30)13-33-20/h1-4,9-10,14H,5-8,12-13H2,(H,28,30)
InChIKeyLFDBBSRBBVSUPL-UHFFFAOYSA-N
XLogP3.84
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile (CID 134226511) is 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1OCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LFDBBSRBBVSUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c24-23(25,26)17-2-4-19(16(9-17)11-27)32-12-14-5-7-29(8-6-14)22(31)15-1-3-20-18(10-15)28-21(30)13-33-20/h1-4,9-10,14H,5-8,12-13H2,(H,28,30).
What are the key properties of 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile?
2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile has a molecular weight of 459.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134226511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).