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

C25H21ClF3N3O2 — CID 42849047

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

N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 42849047) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 42849047
• Molecular Formula: C25H21ClF3N3O2
• Molecular Weight: 487.91 g/mol
• Exact Mass: 487.13
• IUPAC Name: N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)cc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H21ClF3N3O2/c26-20-4-1-3-17(15-20)16-31-13-2-14-32(24(31)34)22-11-9-21(10-12-22)30-23(33)18-5-7-19(8-6-18)25(27,28)29/h1,3-12,15H,2,13-14,16H2,(H,30,33)
• InChIKey: CDTBXMOIPPBNPE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.91
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 42849047) is N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)cc1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

The InChIKey is CDTBXMOIPPBNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c26-20-4-1-3-17(15-20)16-31-13-2-14-32(24(31)34)22-11-9-21(10-12-22)30-23(33)18-5-7-19(8-6-18)25(27,28)29/h1,3-12,15H,2,13-14,16H2,(H,30,33).

What are the key properties of N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 487.91 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42849047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).