6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide

C25H28F3N5O2 — CID 66763884

IUPAC6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cc(OCCCN2CCCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)18-7-5-17(6-8-18)15-30-24-21-14-19(13-20(23(29)34)22(21)31-16-32-24)35-12-4-11-33-9-2-1-3-10-33/h5-8,13-14,16H,1-4,9-12,15H2,(H2,29,34)(H,30,31,32)
InChIKeyJPDOHTKDIUCCPD-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.61
Rot. Bonds9

About 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide

6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763884) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763884
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cc(OCCCN2CCCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)18-7-5-17(6-8-18)15-30-24-21-14-19(13-20(23(29)34)22(21)31-16-32-24)35-12-4-11-33-9-2-1-3-10-33/h5-8,13-14,16H,1-4,9-12,15H2,(H2,29,34)(H,30,31,32)
InChIKeyJPDOHTKDIUCCPD-UHFFFAOYSA-N
XLogP4.61
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (CID 66763884) is 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cc(OCCCN2CCCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12.
What is the InChIKey of 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is JPDOHTKDIUCCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)18-7-5-17(6-8-18)15-30-24-21-14-19(13-20(23(29)34)22(21)31-16-32-24)35-12-4-11-33-9-2-1-3-10-33/h5-8,13-14,16H,1-4,9-12,15H2,(H2,29,34)(H,30,31,32).
What are the key properties of 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide?
6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).