2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide

C28H33F3N4O4 — CID 68521682

IUPAC2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cccc(OC(F)(F)F)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIInChI=1S/C28H33F3N4O4/c1-19(2)32-25(36)18-35-26(20-8-6-9-22(16-20)39-28(29,30)31)33-24-11-10-21(17-23(24)27(35)37)38-15-7-14-34-12-4-3-5-13-34/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,32,36)
InChIKeySINCZLGYCWENBD-UHFFFAOYSA-N
MW546.59 g/mol
LogP4.74
Rot. Bonds10

About 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide

2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 68521682) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID68521682
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Name2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cccc(OC(F)(F)F)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIInChI=1S/C28H33F3N4O4/c1-19(2)32-25(36)18-35-26(20-8-6-9-22(16-20)39-28(29,30)31)33-24-11-10-21(17-23(24)27(35)37)38-15-7-14-34-12-4-3-5-13-34/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,32,36)
InChIKeySINCZLGYCWENBD-UHFFFAOYSA-N
XLogP4.74
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide (CID 68521682) is 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(-c2cccc(OC(F)(F)F)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O.
What is the InChIKey of 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is SINCZLGYCWENBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-19(2)32-25(36)18-35-26(20-8-6-9-22(16-20)39-28(29,30)31)33-24-11-10-21(17-23(24)27(35)37)38-15-7-14-34-12-4-3-5-13-34/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,32,36).
What are the key properties of 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide?
2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 546.59 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 68521682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).