2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane

C25H26ClFN2 — CID 5049445

IUPAC2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2ccccc2Cl)cc1
InChIInChI=1S/C25H26ClFN2/c1-19-7-9-20(10-8-19)17-28-15-4-16-29(18-21-11-13-22(27)14-12-21)25(28)23-5-2-3-6-24(23)26/h2-3,5-14,25H,4,15-18H2,1H3
InChIKeyPJUYRRHDCMEULF-UHFFFAOYSA-N
MW408.95 g/mol
LogP6.19
Rot. Bonds5

About 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane

2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane (PubChem CID 5049445) has the molecular formula C25H26ClFN2 and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
PubChem CID5049445
Molecular FormulaC25H26ClFN2
Molecular Weight408.95 g/mol
Exact Mass408.18
IUPAC Name2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2ccccc2Cl)cc1
InChIInChI=1S/C25H26ClFN2/c1-19-7-9-20(10-8-19)17-28-15-4-16-29(18-21-11-13-22(27)14-12-21)25(28)23-5-2-3-6-24(23)26/h2-3,5-14,25H,4,15-18H2,1H3
InChIKeyPJUYRRHDCMEULF-UHFFFAOYSA-N
XLogP6.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane (CID 5049445) is 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane is Cc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is PJUYRRHDCMEULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2/c1-19-7-9-20(10-8-19)17-28-15-4-16-29(18-21-11-13-22(27)14-12-21)25(28)23-5-2-3-6-24(23)26/h2-3,5-14,25H,4,15-18H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 408.95 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 5049445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).