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

C23H20F3N3O3 — CID 133361121

IUPAC2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCC1Oc2ccc(C(=O)C3CCN(c4ccc(C(F)(F)F)cc4C#N)CC3)cc2NC1=O
InChIInChI=1S/C23H20F3N3O3/c1-13-22(31)28-18-11-15(2-5-20(18)32-13)21(30)14-6-8-29(9-7-14)19-4-3-17(23(24,25)26)10-16(19)12-27/h2-5,10-11,13-14H,6-9H2,1H3,(H,28,31)
InChIKeyQJLSNZDGRDBFCR-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.40
Rot. Bonds3

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

2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 133361121) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID133361121
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCC1Oc2ccc(C(=O)C3CCN(c4ccc(C(F)(F)F)cc4C#N)CC3)cc2NC1=O
InChIInChI=1S/C23H20F3N3O3/c1-13-22(31)28-18-11-15(2-5-20(18)32-13)21(30)14-6-8-29(9-7-14)19-4-3-17(23(24,25)26)10-16(19)12-27/h2-5,10-11,13-14H,6-9H2,1H3,(H,28,31)
InChIKeyQJLSNZDGRDBFCR-UHFFFAOYSA-N
XLogP4.40
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 133361121) is 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is CC1Oc2ccc(C(=O)C3CCN(c4ccc(C(F)(F)F)cc4C#N)CC3)cc2NC1=O.
What is the InChIKey of 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is QJLSNZDGRDBFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-13-22(31)28-18-11-15(2-5-20(18)32-13)21(30)14-6-8-29(9-7-14)19-4-3-17(23(24,25)26)10-16(19)12-27/h2-5,10-11,13-14H,6-9H2,1H3,(H,28,31).
What are the key properties of 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 443.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133361121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).