N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C21H20F3N3O3 — CID 11704438

IUPACN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)15-3-1-2-4-17(15)27-9-7-13(8-10-27)20(29)25-14-5-6-18-16(11-14)26-19(28)12-30-18/h1-6,11,13H,7-10,12H2,(H,25,29)(H,26,28)
InChIKeyDLQYCUAUNGADOX-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.89
Rot. Bonds3

About N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 11704438) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID11704438
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)15-3-1-2-4-17(15)27-9-7-13(8-10-27)20(29)25-14-5-6-18-16(11-14)26-19(28)12-30-18/h1-6,11,13H,7-10,12H2,(H,25,29)(H,26,28)
InChIKeyDLQYCUAUNGADOX-UHFFFAOYSA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 11704438) is N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1.
What is the InChIKey of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is DLQYCUAUNGADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)15-3-1-2-4-17(15)27-9-7-13(8-10-27)20(29)25-14-5-6-18-16(11-14)26-19(28)12-30-18/h1-6,11,13H,7-10,12H2,(H,25,29)(H,26,28).
What are the key properties of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 11704438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).