1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone

C36H35ClF3N5O2S — CID 3940028

IUPAC1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(c2cc(Cl)nc(SCc3cccc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)n2)CC1
InChIInChI=1S/C36H35ClF3N5O2S/c1-25(46)35(28-9-3-2-4-10-28)13-15-44(16-14-35)32-23-31(37)41-34(42-32)48-24-26-7-5-8-27(21-26)33(47)45-19-17-43(18-20-45)30-12-6-11-29(22-30)36(38,39)40/h2-12,21-23H,13-20,24H2,1H3
InChIKeyCALUHLMSTKQSNH-UHFFFAOYSA-N
MW694.22 g/mol
LogP7.53
Rot. Bonds8

About 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone

1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone (PubChem CID 3940028) has the molecular formula C36H35ClF3N5O2S and a molecular weight of 694.22 g/mol. Its IUPAC name is 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone
PubChem CID3940028
Molecular FormulaC36H35ClF3N5O2S
Molecular Weight694.22 g/mol
Exact Mass693.22
IUPAC Name1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(c2cc(Cl)nc(SCc3cccc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)n2)CC1
InChIInChI=1S/C36H35ClF3N5O2S/c1-25(46)35(28-9-3-2-4-10-28)13-15-44(16-14-35)32-23-31(37)41-34(42-32)48-24-26-7-5-8-27(21-26)33(47)45-19-17-43(18-20-45)30-12-6-11-29(22-30)36(38,39)40/h2-12,21-23H,13-20,24H2,1H3
InChIKeyCALUHLMSTKQSNH-UHFFFAOYSA-N
XLogP7.53
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.22
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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
ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 5221962
[3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42766251
3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3656528
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
4-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4014119
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 5165913
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 3538347
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 98407469

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone (CID 3940028) is 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone is CC(=O)C1(c2ccccc2)CCN(c2cc(Cl)nc(SCc3cccc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3)n2)CC1.
What is the InChIKey of 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
The InChIKey is CALUHLMSTKQSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N5O2S/c1-25(46)35(28-9-3-2-4-10-28)13-15-44(16-14-35)32-23-31(37)41-34(42-32)48-24-26-7-5-8-27(21-26)33(47)45-19-17-43(18-20-45)30-12-6-11-29(22-30)36(38,39)40/h2-12,21-23H,13-20,24H2,1H3.
What are the key properties of 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone has a molecular weight of 694.22 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-chloro-2-[[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methylsulfanyl]pyrimidin-4-yl]-4-phenylpiperidin-4-yl]ethanone is sourced from PubChem (CID 3940028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).