3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C25H26F3N5O2S — CID 58525336

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Sc2ccccc2)n1
InChIInChI=1S/C25H26F3N5O2S/c1-33-12-10-17(11-13-33)30-22(34)16-8-9-20(21(14-16)35-2)31-24-29-15-19(25(26,27)28)23(32-24)36-18-6-4-3-5-7-18/h3-9,14-15,17H,10-13H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyPMCHLZDJYXKPOE-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.22
Rot. Bonds7

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525336) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58525336
Molecular FormulaC25H26F3N5O2S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Sc2ccccc2)n1
InChIInChI=1S/C25H26F3N5O2S/c1-33-12-10-17(11-13-33)30-22(34)16-8-9-20(21(14-16)35-2)31-24-29-15-19(25(26,27)28)23(32-24)36-18-6-4-3-5-7-18/h3-9,14-15,17H,10-13H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyPMCHLZDJYXKPOE-UHFFFAOYSA-N
XLogP5.22
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525336) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Sc2ccccc2)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is PMCHLZDJYXKPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c1-33-12-10-17(11-13-33)30-22(34)16-8-9-20(21(14-16)35-2)31-24-29-15-19(25(26,27)28)23(32-24)36-18-6-4-3-5-7-18/h3-9,14-15,17H,10-13H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 517.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenylsulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).