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

C24H25F3N6O3 — CID 58525385

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccnc2)n1
InChIInChI=1S/C24H25F3N6O3/c1-33-10-7-16(8-11-33)30-21(34)15-5-6-19(20(12-15)35-2)31-23-29-14-18(24(25,26)27)22(32-23)36-17-4-3-9-28-13-17/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyOCVUQJYMWBJZKZ-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.26
Rot. Bonds7

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

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525385) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58525385
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccnc2)n1
InChIInChI=1S/C24H25F3N6O3/c1-33-10-7-16(8-11-33)30-21(34)15-5-6-19(20(12-15)35-2)31-23-29-14-18(24(25,26)27)22(32-23)36-17-4-3-9-28-13-17/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyOCVUQJYMWBJZKZ-UHFFFAOYSA-N
XLogP4.26
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.26
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-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525385) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccnc2)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is OCVUQJYMWBJZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-33-10-7-16(8-11-33)30-21(34)15-5-6-19(20(12-15)35-2)31-23-29-14-18(24(25,26)27)22(32-23)36-17-4-3-9-28-13-17/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 502.50 g/mol, XLogP of 4.26, 7 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-pyridin-3-yloxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).