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

C25H26F3N5O3S — CID 118515115

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCOc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H26F3N5O3S/c1-32-8-10-33(11-9-32)24-30-14-21(23(31-24)36-15-16-4-3-5-17(12-16)35-2)37-18-6-7-19(22(29)34)20(13-18)25(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H2,29,34)
InChIKeyYJCULYZTRBXZOV-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.08
Rot. Bonds8

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

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (PubChem CID 118515115) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
PubChem CID118515115
Molecular FormulaC25H26F3N5O3S
Molecular Weight533.58 g/mol
Exact Mass533.17
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
SMILESCOc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H26F3N5O3S/c1-32-8-10-33(11-9-32)24-30-14-21(23(31-24)36-15-16-4-3-5-17(12-16)35-2)37-18-6-7-19(22(29)34)20(13-18)25(26,27)28/h3-7,12-14H,8-11,15H2,1-2H3,(H2,29,34)
InChIKeyYJCULYZTRBXZOV-UHFFFAOYSA-N
XLogP4.08
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide (CID 118515115) is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is COc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C(N)=O)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
The InChIKey is YJCULYZTRBXZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-32-8-10-33(11-9-32)24-30-14-21(23(31-24)36-15-16-4-3-5-17(12-16)35-2)37-18-6-7-19(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-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide?
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide has a molecular weight of 533.58 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 118515115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).