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

C28H24Cl2FN5OS — CID 5216562

IUPAC3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4Cl)CC3)n2)c1
InChIInChI=1S/C28H24Cl2FN5OS/c29-23-6-1-2-7-24(23)35-12-14-36(15-13-35)26-17-25(30)33-28(34-26)38-18-19-4-3-5-20(16-19)27(37)32-22-10-8-21(31)9-11-22/h1-11,16-17H,12-15,18H2,(H,32,37)
InChIKeyLFQKOEIGVGIQSB-UHFFFAOYSA-N
MW568.51 g/mol
LogP6.79
Rot. Bonds7

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

3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 5216562) has the molecular formula C28H24Cl2FN5OS and a molecular weight of 568.51 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
PubChem CID5216562
Molecular FormulaC28H24Cl2FN5OS
Molecular Weight568.51 g/mol
Exact Mass567.11
IUPAC Name3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4Cl)CC3)n2)c1
InChIInChI=1S/C28H24Cl2FN5OS/c29-23-6-1-2-7-24(23)35-12-14-36(15-13-35)26-17-25(30)33-28(34-26)38-18-19-4-3-5-20(16-19)27(37)32-22-10-8-21(31)9-11-22/h1-11,16-17H,12-15,18H2,(H,32,37)
InChIKeyLFQKOEIGVGIQSB-UHFFFAOYSA-N
XLogP6.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.51
LogP ≤ 56.79
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-(1,2-diphenylethyl)benzamide
CID 42765056
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
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-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 42754315
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 46146397
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide (CID 5216562) is 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4Cl)CC3)n2)c1.
What is the InChIKey of 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is LFQKOEIGVGIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN5OS/c29-23-6-1-2-7-24(23)35-12-14-36(15-13-35)26-17-25(30)33-28(34-26)38-18-19-4-3-5-20(16-19)27(37)32-22-10-8-21(31)9-11-22/h1-11,16-17H,12-15,18H2,(H,32,37).
What are the key properties of 3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 568.51 g/mol, XLogP of 6.79, 7 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-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 5216562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).