4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide

C25H26F3N5O2S — CID 118515162

IUPAC4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H26F3N5O2S/c1-16-4-3-5-17(12-16)15-35-23-21(14-30-24(31-23)33-10-8-32(2)9-11-33)36-18-6-7-19(22(29)34)20(13-18)25(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H2,29,34)
InChIKeyRUSCISCVMGGHQQ-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.38
Rot. Bonds7

About 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide

4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 118515162) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
PubChem CID118515162
Molecular FormulaC25H26F3N5O2S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC Name4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H26F3N5O2S/c1-16-4-3-5-17(12-16)15-35-23-21(14-30-24(31-23)33-10-8-32(2)9-11-33)36-18-6-7-19(22(29)34)20(13-18)25(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H2,29,34)
InChIKeyRUSCISCVMGGHQQ-UHFFFAOYSA-N
XLogP4.38
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 118515162) is 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is Cc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The InChIKey is RUSCISCVMGGHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c1-16-4-3-5-17(12-16)15-35-23-21(14-30-24(31-23)33-10-8-32(2)9-11-33)36-18-6-7-19(22(29)34)20(13-18)25(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H2,29,34).
What are the key properties of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 517.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118515162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).