3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide

C23H22ClFN4OS — CID 3550825

IUPAC3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(CSc2nc(Cl)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H22ClFN4OS/c24-20-14-21(29-11-2-1-3-12-29)28-23(27-20)31-15-16-5-4-6-17(13-16)22(30)26-19-9-7-18(25)8-10-19/h4-10,13-14H,1-3,11-12,15H2,(H,26,30)
InChIKeyXFFHUXUMXQOZDC-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.80
Rot. Bonds6

About 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide

3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 3550825) has the molecular formula C23H22ClFN4OS and a molecular weight of 456.97 g/mol. Its IUPAC name is 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
PubChem CID3550825
Molecular FormulaC23H22ClFN4OS
Molecular Weight456.97 g/mol
Exact Mass456.12
IUPAC Name3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(CSc2nc(Cl)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H22ClFN4OS/c24-20-14-21(29-11-2-1-3-12-29)28-23(27-20)31-15-16-5-4-6-17(13-16)22(30)26-19-9-7-18(25)8-10-19/h4-10,13-14H,1-3,11-12,15H2,(H,26,30)
InChIKeyXFFHUXUMXQOZDC-UHFFFAOYSA-N
XLogP5.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide 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 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide (CID 3550825) is 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1cccc(CSc2nc(Cl)cc(N3CCCCC3)n2)c1.
What is the InChIKey of 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is XFFHUXUMXQOZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4OS/c24-20-14-21(29-11-2-1-3-12-29)28-23(27-20)31-15-16-5-4-6-17(13-16)22(30)26-19-9-7-18(25)8-10-19/h4-10,13-14H,1-3,11-12,15H2,(H,26,30).
What are the key properties of 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 456.97 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 3550825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).