1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one

C21H21ClFN5O — CID 151190408

IUPAC1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one
SMILESO=c1nc(N2CCN(Cc3ccc(F)cc3)CC2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN5O/c22-18-5-1-17(2-6-18)14-28-15-24-20(25-21(28)29)27-11-9-26(10-12-27)13-16-3-7-19(23)8-4-16/h1-8,15H,9-14H2
InChIKeyNGEUXOMPXNSDAO-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.80
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one

1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one (PubChem CID 151190408) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one
PubChem CID151190408
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one
SMILESO=c1nc(N2CCN(Cc3ccc(F)cc3)CC2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN5O/c22-18-5-1-17(2-6-18)14-28-15-24-20(25-21(28)29)27-11-9-26(10-12-27)13-16-3-7-19(23)8-4-16/h1-8,15H,9-14H2
InChIKeyNGEUXOMPXNSDAO-UHFFFAOYSA-N
XLogP2.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one (CID 151190408) is 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one is O=c1nc(N2CCN(Cc3ccc(F)cc3)CC2)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one?
The InChIKey is NGEUXOMPXNSDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-18-5-1-17(2-6-18)14-28-15-24-20(25-21(28)29)27-11-9-26(10-12-27)13-16-3-7-19(23)8-4-16/h1-8,15H,9-14H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one?
1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one has a molecular weight of 413.88 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one is sourced from PubChem (CID 151190408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).