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

C26H21F6N3O2 — CID 42849086

IUPACN-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F6N3O2/c27-25(28,29)19-7-5-18(6-8-19)23(36)33-21-9-11-22(12-10-21)35-14-2-13-34(24(35)37)16-17-3-1-4-20(15-17)26(30,31)32/h1,3-12,15H,2,13-14,16H2,(H,33,36)
InChIKeyXRIWHERZVULSDD-UHFFFAOYSA-N
MW521.46 g/mol
LogP6.81
Rot. Bonds5

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

N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 42849086) has the molecular formula C26H21F6N3O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID42849086
Molecular FormulaC26H21F6N3O2
Molecular Weight521.46 g/mol
Exact Mass521.15
IUPAC NameN-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F6N3O2/c27-25(28,29)19-7-5-18(6-8-19)23(36)33-21-9-11-22(12-10-21)35-14-2-13-34(24(35)37)16-17-3-1-4-20(15-17)26(30,31)32/h1,3-12,15H,2,13-14,16H2,(H,33,36)
InChIKeyXRIWHERZVULSDD-UHFFFAOYSA-N
XLogP6.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 42849086) is N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XRIWHERZVULSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O2/c27-25(28,29)19-7-5-18(6-8-19)23(36)33-21-9-11-22(12-10-21)35-14-2-13-34(24(35)37)16-17-3-1-4-20(15-17)26(30,31)32/h1,3-12,15H,2,13-14,16H2,(H,33,36).
What are the key properties of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 521.46 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42849086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).