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

C25H31F3N6O4 — CID 58525329

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCCN2CCCC2=O)n1
InChIInChI=1S/C25H31F3N6O4/c1-33-10-7-17(8-11-33)30-22(36)16-5-6-19(20(14-16)37-2)31-24-29-15-18(25(26,27)28)23(32-24)38-13-12-34-9-3-4-21(34)35/h5-6,14-15,17H,3-4,7-13H2,1-2H3,(H,30,36)(H,29,31,32)
InChIKeyXIWRKNQYDLSGCU-UHFFFAOYSA-N
MW536.56 g/mol
LogP3.07
Rot. Bonds9

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

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525329) has the molecular formula C25H31F3N6O4 and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58525329
Molecular FormulaC25H31F3N6O4
Molecular Weight536.56 g/mol
Exact Mass536.24
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCCN2CCCC2=O)n1
InChIInChI=1S/C25H31F3N6O4/c1-33-10-7-17(8-11-33)30-22(36)16-5-6-19(20(14-16)37-2)31-24-29-15-18(25(26,27)28)23(32-24)38-13-12-34-9-3-4-21(34)35/h5-6,14-15,17H,3-4,7-13H2,1-2H3,(H,30,36)(H,29,31,32)
InChIKeyXIWRKNQYDLSGCU-UHFFFAOYSA-N
XLogP3.07
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525329) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCCN2CCCC2=O)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is XIWRKNQYDLSGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O4/c1-33-10-7-17(8-11-33)30-22(36)16-5-6-19(20(14-16)37-2)31-24-29-15-18(25(26,27)28)23(32-24)38-13-12-34-9-3-4-21(34)35/h5-6,14-15,17H,3-4,7-13H2,1-2H3,(H,30,36)(H,29,31,32).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 536.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(2-oxopyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).