N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H19F3N4O3 — CID 78893189

IUPACN-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C1COc2cc(NC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)13-2-1-3-15(10-13)26-6-8-27(9-7-26)19(29)24-14-4-5-16-17(11-14)30-12-18(28)25-16/h1-5,10-11H,6-9,12H2,(H,24,29)(H,25,28)
InChIKeyLYSVPXZLBDMETF-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.39
Rot. Bonds2

About N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 78893189) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID78893189
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C1COc2cc(NC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)13-2-1-3-15(10-13)26-6-8-27(9-7-26)19(29)24-14-4-5-16-17(11-14)30-12-18(28)25-16/h1-5,10-11H,6-9,12H2,(H,24,29)(H,25,28)
InChIKeyLYSVPXZLBDMETF-UHFFFAOYSA-N
XLogP3.39
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11582496
N-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114108
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 11690965
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperazine-1-carboxamide
CID 3844680
N-(3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2982408
N-[4-(dimethylsulfamoyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1485505
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
N-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 58653178
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 51153500
N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 78893189) is N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C1COc2cc(NC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1.
What is the InChIKey of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is LYSVPXZLBDMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c21-20(22,23)13-2-1-3-15(10-13)26-6-8-27(9-7-26)19(29)24-14-4-5-16-17(11-14)30-12-18(28)25-16/h1-5,10-11H,6-9,12H2,(H,24,29)(H,25,28).
What are the key properties of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.39, 2 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-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 78893189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).