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

C21H20F3N3O3 — CID 11582496

IUPACN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)14-2-1-3-16(10-14)27-8-6-13(7-9-27)20(29)25-15-4-5-18-17(11-15)26-19(28)12-30-18/h1-5,10-11,13H,6-9,12H2,(H,25,29)(H,26,28)
InChIKeyWHSFWOMCIZMCFS-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.89
Rot. Bonds3

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

N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 11582496) 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-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID11582496
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)14-2-1-3-16(10-14)27-8-6-13(7-9-27)20(29)25-15-4-5-18-17(11-15)26-19(28)12-30-18/h1-5,10-11,13H,6-9,12H2,(H,25,29)(H,26,28)
InChIKeyWHSFWOMCIZMCFS-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

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Related Compounds

N-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 58653178
N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11654921
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 78893189
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 51153500
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 119279070
N-(6-phenoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11719150
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 11690965
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 119048714
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(1,3-benzodioxol-5-yl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288787
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 11582496) is N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C1COc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2N1.
What is the InChIKey of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is WHSFWOMCIZMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)14-2-1-3-16(10-14)27-8-6-13(7-9-27)20(29)25-15-4-5-18-17(11-15)26-19(28)12-30-18/h1-5,10-11,13H,6-9,12H2,(H,25,29)(H,26,28).
What are the key properties of N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(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-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 11582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).