2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

C25H20F5N3O2 — CID 46069543

IUPAC2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C25H20F5N3O2/c26-20-6-2-7-21(27)22(20)23(34)31-18-8-10-19(11-9-18)33-13-3-12-32(24(33)35)15-16-4-1-5-17(14-16)25(28,29)30/h1-2,4-11,14H,3,12-13,15H2,(H,31,34)
InChIKeyHWKRBBATBDDEAY-UHFFFAOYSA-N
MW489.44 g/mol
LogP6.07
Rot. Bonds5

About 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide

2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46069543) has the molecular formula C25H20F5N3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID46069543
Molecular FormulaC25H20F5N3O2
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C25H20F5N3O2/c26-20-6-2-7-21(27)22(20)23(34)31-18-8-10-19(11-9-18)33-13-3-12-32(24(33)35)15-16-4-1-5-17(14-16)25(28,29)30/h1-2,4-11,14H,3,12-13,15H2,(H,31,34)
InChIKeyHWKRBBATBDDEAY-UHFFFAOYSA-N
XLogP6.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069988
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849086
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46040895
N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849047
2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069597
N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46040906
2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069931
N-[4-[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46040795
N-[4-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
CID 46040846
N-(4-chlorophenyl)-4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814002
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8716542
N-[4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methoxybenzamide
CID 46040877

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 46069543) is 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is HWKRBBATBDDEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O2/c26-20-6-2-7-21(27)22(20)23(34)31-18-8-10-19(11-9-18)33-13-3-12-32(24(33)35)15-16-4-1-5-17(14-16)25(28,29)30/h1-2,4-11,14H,3,12-13,15H2,(H,31,34).
What are the key properties of 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 489.44 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46069543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).