5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

C26H24F3N5O2 — CID 11620207

IUPAC5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C26H24F3N5O2/c1-36-23-10-7-17(5-6-18-15-31-25(30)32-16-18)13-20(23)24(35)33-21-14-19(26(27,28)29)8-9-22(21)34-11-3-2-4-12-34/h7-10,13-16H,2-4,11-12H2,1H3,(H,33,35)(H2,30,31,32)
InChIKeyRRZDLEADQGXQKI-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.73
Rot. Bonds4

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 11620207) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID11620207
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C26H24F3N5O2/c1-36-23-10-7-17(5-6-18-15-31-25(30)32-16-18)13-20(23)24(35)33-21-14-19(26(27,28)29)8-9-22(21)34-11-3-2-4-12-34/h7-10,13-16H,2-4,11-12H2,1H3,(H,33,35)(H2,30,31,32)
InChIKeyRRZDLEADQGXQKI-UHFFFAOYSA-N
XLogP4.73
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 11620207) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is COc1ccc(C#Cc2cnc(N)nc2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RRZDLEADQGXQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-36-23-10-7-17(5-6-18-15-31-25(30)32-16-18)13-20(23)24(35)33-21-14-19(26(27,28)29)8-9-22(21)34-11-3-2-4-12-34/h7-10,13-16H,2-4,11-12H2,1H3,(H,33,35)(H2,30,31,32).
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 495.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-methoxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11620207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).