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

C25H21ClF3N3O2 — CID 46040664

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

N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 46040664) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 46040664
• Molecular Formula: C25H21ClF3N3O2
• Molecular Weight: 487.91 g/mol
• Exact Mass: 487.13
• IUPAC Name: N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc(N2CCCN(Cc3ccccc3Cl)C2=O)c1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H21ClF3N3O2/c26-22-8-2-1-5-18(22)16-31-13-4-14-32(24(31)34)21-7-3-6-20(15-21)30-23(33)17-9-11-19(12-10-17)25(27,28)29/h1-3,5-12,15H,4,13-14,16H2,(H,30,33)
• InChIKey: ZEVZEKKGFQOQAH-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-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 46040664) is N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1cccc(N2CCCN(Cc3ccccc3Cl)C2=O)c1)c1ccc(C(F)(F)F)cc1.

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

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

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

N-[3-[3-[(2-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-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46040664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).