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

C24H22F5N5O2S — CID 118515136

IUPAC4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)c(C(F)(F)F)c3)c(OCc3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C24H22F5N5O2S/c1-33-6-8-34(9-7-33)23-31-12-20(22(32-23)36-13-14-2-3-15(25)10-19(14)26)37-16-4-5-17(21(30)35)18(11-16)24(27,28)29/h2-5,10-12H,6-9,13H2,1H3,(H2,30,35)
InChIKeySAEMOMMYYSEMHQ-UHFFFAOYSA-N
MW539.53 g/mol
LogP4.35
Rot. Bonds7

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

4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 118515136) has the molecular formula C24H22F5N5O2S and a molecular weight of 539.53 g/mol. Its IUPAC name is 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
PubChem CID118515136
Molecular FormulaC24H22F5N5O2S
Molecular Weight539.53 g/mol
Exact Mass539.14
IUPAC Name4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ncc(Sc3ccc(C(N)=O)c(C(F)(F)F)c3)c(OCc3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C24H22F5N5O2S/c1-33-6-8-34(9-7-33)23-31-12-20(22(32-23)36-13-14-2-3-15(25)10-19(14)26)37-16-4-5-17(21(30)35)18(11-16)24(27,28)29/h2-5,10-12H,6-9,13H2,1H3,(H2,30,35)
InChIKeySAEMOMMYYSEMHQ-UHFFFAOYSA-N
XLogP4.35
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 118515136) is 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is CN1CCN(c2ncc(Sc3ccc(C(N)=O)c(C(F)(F)F)c3)c(OCc3ccc(F)cc3F)n2)CC1.
What is the InChIKey of 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The InChIKey is SAEMOMMYYSEMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O2S/c1-33-6-8-34(9-7-33)23-31-12-20(22(32-23)36-13-14-2-3-15(25)10-19(14)26)37-16-4-5-17(21(30)35)18(11-16)24(27,28)29/h2-5,10-12H,6-9,13H2,1H3,(H2,30,35).
What are the key properties of 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 539.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118515136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).