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

C26H28F3N5O2S — CID 118515135

IUPAC4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H28F3N5O2S/c1-3-17-5-4-6-18(13-17)16-36-24-22(15-31-25(32-24)34-11-9-33(2)10-12-34)37-19-7-8-20(23(30)35)21(14-19)26(27,28)29/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,30,35)
InChIKeyVAJLGRVONVPJFV-UHFFFAOYSA-N
MW531.60 g/mol
LogP4.64
Rot. Bonds8

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

4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 118515135) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
PubChem CID118515135
Molecular FormulaC26H28F3N5O2S
Molecular Weight531.60 g/mol
Exact Mass531.19
IUPAC Name4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H28F3N5O2S/c1-3-17-5-4-6-18(13-17)16-36-24-22(15-31-25(32-24)34-11-9-33(2)10-12-34)37-19-7-8-20(23(30)35)21(14-19)26(27,28)29/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,30,35)
InChIKeyVAJLGRVONVPJFV-UHFFFAOYSA-N
XLogP4.64
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 118515135) is 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is CCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The InChIKey is VAJLGRVONVPJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-3-17-5-4-6-18(13-17)16-36-24-22(15-31-25(32-24)34-11-9-33(2)10-12-34)37-19-7-8-20(23(30)35)21(14-19)26(27,28)29/h4-8,13-15H,3,9-12,16H2,1-2H3,(H2,30,35).
What are the key properties of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 531.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118515135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).