N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide

C26H21F6N3O3 — CID 46040743

IUPACN-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F6N3O3/c27-25(28,29)19-10-8-18(9-11-19)23(36)33-20-5-2-6-21(15-20)35-13-3-12-34(24(35)37)16-17-4-1-7-22(14-17)38-26(30,31)32/h1-2,4-11,14-15H,3,12-13,16H2,(H,33,36)
InChIKeyZWHWAGGZUGUTOV-UHFFFAOYSA-N
MW537.46 g/mol
LogP6.69
Rot. Bonds6

About N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 46040743) has the molecular formula C26H21F6N3O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID46040743
Molecular FormulaC26H21F6N3O3
Molecular Weight537.46 g/mol
Exact Mass537.15
IUPAC NameN-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F6N3O3/c27-25(28,29)19-10-8-18(9-11-19)23(36)33-20-5-2-6-21(15-20)35-13-3-12-34(24(35)37)16-17-4-1-7-22(14-17)38-26(30,31)32/h1-2,4-11,14-15H,3,12-13,16H2,(H,33,36)
InChIKeyZWHWAGGZUGUTOV-UHFFFAOYSA-N
XLogP6.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]acetamide
CID 46070023
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849086
N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46040664
N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849047
2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069988
N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide
CID 42868781
N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46040906
N-[4-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46156673
2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide
CID 46069971
4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-N-phenylbenzamide
CID 50754409
N-(3-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50813999
N-(3-chlorophenyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814161

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 46040743) is N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1cccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZWHWAGGZUGUTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O3/c27-25(28,29)19-10-8-18(9-11-19)23(36)33-20-5-2-6-21(15-20)35-13-3-12-34(24(35)37)16-17-4-1-7-22(14-17)38-26(30,31)32/h1-2,4-11,14-15H,3,12-13,16H2,(H,33,36).
What are the key properties of N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 537.46 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46040743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).