6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide

C32H30ClF3N4O4 — CID 156788047

IUPAC6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide
SMILESO=C(NCCCOc1ccc(C(F)(F)F)cc1)c1cc2ncn(CC(=O)N3CCCCC3)c(=O)c2cc1-c1cccc(Cl)c1
InChIInChI=1S/C32H30ClF3N4O4/c33-23-7-4-6-21(16-23)25-17-27-28(38-20-40(31(27)43)19-29(41)39-13-2-1-3-14-39)18-26(25)30(42)37-12-5-15-44-24-10-8-22(9-11-24)32(34,35)36/h4,6-11,16-18,20H,1-3,5,12-15,19H2,(H,37,42)
InChIKeyCUBDBSUHGFRLSF-UHFFFAOYSA-N
MW627.06 g/mol
LogP5.95
Rot. Bonds9

About 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide

6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide (PubChem CID 156788047) has the molecular formula C32H30ClF3N4O4 and a molecular weight of 627.06 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide
PubChem CID156788047
Molecular FormulaC32H30ClF3N4O4
Molecular Weight627.06 g/mol
Exact Mass626.19
IUPAC Name6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide
SMILESO=C(NCCCOc1ccc(C(F)(F)F)cc1)c1cc2ncn(CC(=O)N3CCCCC3)c(=O)c2cc1-c1cccc(Cl)c1
InChIInChI=1S/C32H30ClF3N4O4/c33-23-7-4-6-21(16-23)25-17-27-28(38-20-40(31(27)43)19-29(41)39-13-2-1-3-14-39)18-26(25)30(42)37-12-5-15-44-24-10-8-22(9-11-24)32(34,35)36/h4,6-11,16-18,20H,1-3,5,12-15,19H2,(H,37,42)
InChIKeyCUBDBSUHGFRLSF-UHFFFAOYSA-N
XLogP5.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.06
LogP ≤ 55.95
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 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide?
The IUPAC name of 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide (CID 156788047) is 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide.
What is the SMILES notation for 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide?
The canonical SMILES for 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide is O=C(NCCCOc1ccc(C(F)(F)F)cc1)c1cc2ncn(CC(=O)N3CCCCC3)c(=O)c2cc1-c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide?
The InChIKey is CUBDBSUHGFRLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N4O4/c33-23-7-4-6-21(16-23)25-17-27-28(38-20-40(31(27)43)19-29(41)39-13-2-1-3-14-39)18-26(25)30(42)37-12-5-15-44-24-10-8-22(9-11-24)32(34,35)36/h4,6-11,16-18,20H,1-3,5,12-15,19H2,(H,37,42).
What are the key properties of 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide?
6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide has a molecular weight of 627.06 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-N-[3-[4-(trifluoromethyl)phenoxy]propyl]quinazoline-7-carboxamide is sourced from PubChem (CID 156788047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).