1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one

C27H25F3N2O2 — CID 142400838

IUPAC1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one
SMILESCc1c2nc3ccccc3oc-2c(-c2ccc(C3CCN(CC(F)(F)F)CC3)cc2)c(=O)c1C
InChIInChI=1S/C27H25F3N2O2/c1-16-17(2)25(33)23(26-24(16)31-21-5-3-4-6-22(21)34-26)20-9-7-18(8-10-20)19-11-13-32(14-12-19)15-27(28,29)30/h3-10,19H,11-15H2,1-2H3
InChIKeyPNTSQENEVVQOCH-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.32
Rot. Bonds3

About 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one

1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one (PubChem CID 142400838) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one.

Molecular Properties

Compound Name1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one
PubChem CID142400838
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one
SMILESCc1c2nc3ccccc3oc-2c(-c2ccc(C3CCN(CC(F)(F)F)CC3)cc2)c(=O)c1C
InChIInChI=1S/C27H25F3N2O2/c1-16-17(2)25(33)23(26-24(16)31-21-5-3-4-6-22(21)34-26)20-9-7-18(8-10-20)19-11-13-32(14-12-19)15-27(28,29)30/h3-10,19H,11-15H2,1-2H3
InChIKeyPNTSQENEVVQOCH-UHFFFAOYSA-N
XLogP6.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one?
The IUPAC name of 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one (CID 142400838) is 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one.
What is the SMILES notation for 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one?
The canonical SMILES for 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one is Cc1c2nc3ccccc3oc-2c(-c2ccc(C3CCN(CC(F)(F)F)CC3)cc2)c(=O)c1C.
What is the InChIKey of 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one?
The InChIKey is PNTSQENEVVQOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-16-17(2)25(33)23(26-24(16)31-21-5-3-4-6-22(21)34-26)20-9-7-18(8-10-20)19-11-13-32(14-12-19)15-27(28,29)30/h3-10,19H,11-15H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one?
1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one has a molecular weight of 466.50 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenoxazin-3-one is sourced from PubChem (CID 142400838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).