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

C24H20ClF2N3O2 — CID 42868731

IUPAC2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O)c1ccccc1Cl
InChIInChI=1S/C24H20ClF2N3O2/c25-18-7-2-1-6-17(18)23(31)28-21-8-3-4-9-22(21)30-13-5-12-29(24(30)32)15-16-10-11-19(26)20(27)14-16/h1-4,6-11,14H,5,12-13,15H2,(H,28,31)
InChIKeyHQICWFBNNWAJFG-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.70
Rot. Bonds5

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

2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 42868731) has the molecular formula C24H20ClF2N3O2 and a molecular weight of 455.89 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID42868731
Molecular FormulaC24H20ClF2N3O2
Molecular Weight455.89 g/mol
Exact Mass455.12
IUPAC Name2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O)c1ccccc1Cl
InChIInChI=1S/C24H20ClF2N3O2/c25-18-7-2-1-6-17(18)23(31)28-21-8-3-4-9-22(21)30-13-5-12-29(24(30)32)15-16-10-11-19(26)20(27)14-16/h1-4,6-11,14H,5,12-13,15H2,(H,28,31)
InChIKeyHQICWFBNNWAJFG-UHFFFAOYSA-N
XLogP5.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 42868731) is 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is O=C(Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is HQICWFBNNWAJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O2/c25-18-7-2-1-6-17(18)23(31)28-21-8-3-4-9-22(21)30-13-5-12-29(24(30)32)15-16-10-11-19(26)20(27)14-16/h1-4,6-11,14H,5,12-13,15H2,(H,28,31).
What are the key properties of 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 455.89 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 42868731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).