2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide

C25H27F3N4O3 — CID 86624466

IUPAC2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide
SMILESCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccc(NC(=O)C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H27F3N4O3/c1-31-22(17-6-9-19(10-7-17)35-15-5-14-32-12-3-2-4-13-32)30-21-11-8-18(16-20(21)23(31)33)29-24(34)25(26,27)28/h6-11,16H,2-5,12-15H2,1H3,(H,29,34)
InChIKeyZHTFFWPLKRSVHZ-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.36
Rot. Bonds7

About 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide

2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide (PubChem CID 86624466) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide
PubChem CID86624466
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide
SMILESCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccc(NC(=O)C(F)(F)F)cc2c1=O
InChIInChI=1S/C25H27F3N4O3/c1-31-22(17-6-9-19(10-7-17)35-15-5-14-32-12-3-2-4-13-32)30-21-11-8-18(16-20(21)23(31)33)29-24(34)25(26,27)28/h6-11,16H,2-5,12-15H2,1H3,(H,29,34)
InChIKeyZHTFFWPLKRSVHZ-UHFFFAOYSA-N
XLogP4.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
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 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide (CID 86624466) is 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide is Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccc(NC(=O)C(F)(F)F)cc2c1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide?
The InChIKey is ZHTFFWPLKRSVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-31-22(17-6-9-19(10-7-17)35-15-5-14-32-12-3-2-4-13-32)30-21-11-8-18(16-20(21)23(31)33)29-24(34)25(26,27)28/h6-11,16H,2-5,12-15H2,1H3,(H,29,34).
What are the key properties of 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide?
2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide has a molecular weight of 488.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-methyl-4-oxo-2-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]acetamide is sourced from PubChem (CID 86624466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).