4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide

C36H41F3N6O2 — CID 58830101

IUPAC4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIInChI=1S/C36H41F3N6O2/c1-24-6-7-26(34(46)42-32-22-28(36(37,38)39)9-11-33(32)47-29-12-17-44(2)18-13-29)21-30(24)25-8-10-31-27(20-25)23-41-35(43-31)40-14-19-45-15-4-3-5-16-45/h6-11,20-23,29H,3-5,12-19H2,1-2H3,(H,42,46)(H,40,41,43)
InChIKeyPXYTVINVTAAZON-UHFFFAOYSA-N
MW646.76 g/mol
LogP7.25
Rot. Bonds9

About 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide

4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide (PubChem CID 58830101) has the molecular formula C36H41F3N6O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide
PubChem CID58830101
Molecular FormulaC36H41F3N6O2
Molecular Weight646.76 g/mol
Exact Mass646.32
IUPAC Name4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
InChIInChI=1S/C36H41F3N6O2/c1-24-6-7-26(34(46)42-32-22-28(36(37,38)39)9-11-33(32)47-29-12-17-44(2)18-13-29)21-30(24)25-8-10-31-27(20-25)23-41-35(43-31)40-14-19-45-15-4-3-5-16-45/h6-11,20-23,29H,3-5,12-19H2,1-2H3,(H,42,46)(H,40,41,43)
InChIKeyPXYTVINVTAAZON-UHFFFAOYSA-N
XLogP7.25
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide (CID 58830101) is 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OC2CCN(C)CC2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1.
What is the InChIKey of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
The InChIKey is PXYTVINVTAAZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O2/c1-24-6-7-26(34(46)42-32-22-28(36(37,38)39)9-11-33(32)47-29-12-17-44(2)18-13-29)21-30(24)25-8-10-31-27(20-25)23-41-35(43-31)40-14-19-45-15-4-3-5-16-45/h6-11,20-23,29H,3-5,12-19H2,1-2H3,(H,42,46)(H,40,41,43).
What are the key properties of 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide?
4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide has a molecular weight of 646.76 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58830101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).