3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide

C36H33ClFN5OS — CID 42765056

IUPAC3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)c1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C36H33ClFN5OS/c37-33-24-34(43-20-18-42(19-21-43)32-17-8-7-16-30(32)38)41-36(40-33)45-25-27-12-9-15-29(22-27)35(44)39-31(28-13-5-2-6-14-28)23-26-10-3-1-4-11-26/h1-17,22,24,31H,18-21,23,25H2,(H,39,44)
InChIKeyMEHUFHVTKIMTAE-UHFFFAOYSA-N
MW638.21 g/mol
LogP7.60
Rot. Bonds10

About 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide

3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide (PubChem CID 42765056) has the molecular formula C36H33ClFN5OS and a molecular weight of 638.21 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
PubChem CID42765056
Molecular FormulaC36H33ClFN5OS
Molecular Weight638.21 g/mol
Exact Mass637.21
IUPAC Name3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)c1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C36H33ClFN5OS/c37-33-24-34(43-20-18-42(19-21-43)32-17-8-7-16-30(32)38)41-36(40-33)45-25-27-12-9-15-29(22-27)35(44)39-31(28-13-5-2-6-14-28)23-26-10-3-1-4-11-26/h1-17,22,24,31H,18-21,23,25H2,(H,39,44)
InChIKeyMEHUFHVTKIMTAE-UHFFFAOYSA-N
XLogP7.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.21
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 42763965
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42824905
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The IUPAC name of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide (CID 42765056) is 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide.
What is the SMILES notation for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The canonical SMILES for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide is O=C(NC(Cc1ccccc1)c1ccccc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1.
What is the InChIKey of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
The InChIKey is MEHUFHVTKIMTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClFN5OS/c37-33-24-34(43-20-18-42(19-21-43)32-17-8-7-16-30(32)38)41-36(40-33)45-25-27-12-9-15-29(22-27)35(44)39-31(28-13-5-2-6-14-28)23-26-10-3-1-4-11-26/h1-17,22,24,31H,18-21,23,25H2,(H,39,44).
What are the key properties of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide?
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide has a molecular weight of 638.21 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide is sourced from PubChem (CID 42765056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).