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

C25H20F5N3O2 — CID 46069988

IUPAC2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c1)c1c(F)cccc1F
InChIInChI=1S/C25H20F5N3O2/c26-20-9-3-10-21(27)22(20)23(34)31-18-7-2-8-19(14-18)33-12-4-11-32(24(33)35)15-16-5-1-6-17(13-16)25(28,29)30/h1-3,5-10,13-14H,4,11-12,15H2,(H,31,34)
InChIKeyCKEBNIHOWPQGLB-UHFFFAOYSA-N
MW489.44 g/mol
LogP6.07
Rot. Bonds5

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

2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46069988) has the molecular formula C25H20F5N3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID46069988
Molecular FormulaC25H20F5N3O2
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC Name2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c1)c1c(F)cccc1F
InChIInChI=1S/C25H20F5N3O2/c26-20-9-3-10-21(27)22(20)23(34)31-18-7-2-8-19(14-18)33-12-4-11-32(24(33)35)15-16-5-1-6-17(13-16)25(28,29)30/h1-3,5-10,13-14H,4,11-12,15H2,(H,31,34)
InChIKeyCKEBNIHOWPQGLB-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-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069543
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-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849086
N-[3-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46040743
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46040895
N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide
CID 42868781
N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46040664
N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]cyclopentanecarboxamide
CID 46040658
N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42849047
N-(3-chlorophenyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814161
N-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814193
2,6-difluoro-N-[4-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069597

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 46069988) is 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is O=C(Nc1cccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is CKEBNIHOWPQGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O2/c26-20-9-3-10-21(27)22(20)23(34)31-18-7-2-8-19(14-18)33-12-4-11-32(24(33)35)15-16-5-1-6-17(13-16)25(28,29)30/h1-3,5-10,13-14H,4,11-12,15H2,(H,31,34).
What are the key properties of 2,6-difluoro-N-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[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-[3-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46069988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).