6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide

C25H19ClF3N3O3 — CID 162662183

IUPAC6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide
SMILESO=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1
InChIInChI=1S/C25H19ClF3N3O3/c26-18-3-1-2-16(10-18)19-11-21-22(31-14-32-24(21)34)12-20(19)23(33)30-8-9-35-13-15-4-6-17(7-5-15)25(27,28)29/h1-7,10-12,14H,8-9,13H2,(H,30,33)(H,31,32,34)
InChIKeyIRWVLTGOWXFIAT-UHFFFAOYSA-N
MW501.89 g/mol
LogP5.21
Rot. Bonds7

About 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide

6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide (PubChem CID 162662183) has the molecular formula C25H19ClF3N3O3 and a molecular weight of 501.89 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide
PubChem CID162662183
Molecular FormulaC25H19ClF3N3O3
Molecular Weight501.89 g/mol
Exact Mass501.11
IUPAC Name6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide
SMILESO=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1
InChIInChI=1S/C25H19ClF3N3O3/c26-18-3-1-2-16(10-18)19-11-21-22(31-14-32-24(21)34)12-20(19)23(33)30-8-9-35-13-15-4-6-17(7-5-15)25(27,28)29/h1-7,10-12,14H,8-9,13H2,(H,30,33)(H,31,32,34)
InChIKeyIRWVLTGOWXFIAT-UHFFFAOYSA-N
XLogP5.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?
The IUPAC name of 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide (CID 162662183) is 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide.
What is the SMILES notation for 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?
The canonical SMILES for 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide is O=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?
The InChIKey is IRWVLTGOWXFIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3/c26-18-3-1-2-16(10-18)19-11-21-22(31-14-32-24(21)34)12-20(19)23(33)30-8-9-35-13-15-4-6-17(7-5-15)25(27,28)29/h1-7,10-12,14H,8-9,13H2,(H,30,33)(H,31,32,34).
What are the key properties of 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide?
6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide has a molecular weight of 501.89 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide is sourced from PubChem (CID 162662183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).