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

C25H24ClF3N4OS — CID 3950620

IUPAC3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cccc(CSc2nc(Cl)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C25H24ClF3N4OS/c26-21-14-22(33-10-2-1-3-11-33)32-24(31-21)35-16-18-7-4-8-19(12-18)23(34)30-15-17-6-5-9-20(13-17)25(27,28)29/h4-9,12-14H,1-3,10-11,15-16H2,(H,30,34)
InChIKeyLEHNVSVXYKJKLK-UHFFFAOYSA-N
MW521.01 g/mol
LogP6.36
Rot. Bonds7

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

3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 3950620) has the molecular formula C25H24ClF3N4OS and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID3950620
Molecular FormulaC25H24ClF3N4OS
Molecular Weight521.01 g/mol
Exact Mass520.13
IUPAC Name3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cccc(CSc2nc(Cl)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C25H24ClF3N4OS/c26-21-14-22(33-10-2-1-3-11-33)32-24(31-21)35-16-18-7-4-8-19(12-18)23(34)30-15-17-6-5-9-20(13-17)25(27,28)29/h4-9,12-14H,1-3,10-11,15-16H2,(H,30,34)
InChIKeyLEHNVSVXYKJKLK-UHFFFAOYSA-N
XLogP6.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 5165727
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
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-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
CID 3969780
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3448606
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 3950620) is 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(CSc2nc(Cl)cc(N3CCCCC3)n2)c1.
What is the InChIKey of 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is LEHNVSVXYKJKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4OS/c26-21-14-22(33-10-2-1-3-11-33)32-24(31-21)35-16-18-7-4-8-19(12-18)23(34)30-15-17-6-5-9-20(13-17)25(27,28)29/h4-9,12-14H,1-3,10-11,15-16H2,(H,30,34).
What are the key properties of 3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 521.01 g/mol, XLogP of 6.36, 7 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-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 3950620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).