2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid

C23H23F5N4O4 — CID 164625166

IUPAC2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(F)(F)CC3)nc(Nc3ccccc3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O2.C2HF3O2/c1-28-17-12-15-16(13-18(17)29-2)25-20(27-10-8-21(22,23)9-11-27)26-19(15)24-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13H,8-11H2,1-2H3,(H,24,25,26);(H,6,7)
InChIKeyJUJCAQDXQQVDQO-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.26
Rot. Bonds5

About 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid

2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 164625166) has the molecular formula C23H23F5N4O4 and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID164625166
Molecular FormulaC23H23F5N4O4
Molecular Weight514.45 g/mol
Exact Mass514.16
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2nc(N3CCC(F)(F)CC3)nc(Nc3ccccc3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N4O2.C2HF3O2/c1-28-17-12-15-16(13-18(17)29-2)25-20(27-10-8-21(22,23)9-11-27)26-19(15)24-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13H,8-11H2,1-2H3,(H,24,25,26);(H,6,7)
InChIKeyJUJCAQDXQQVDQO-UHFFFAOYSA-N
XLogP5.26
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid (CID 164625166) is 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCC(F)(F)CC3)nc(Nc3ccccc3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JUJCAQDXQQVDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2.C2HF3O2/c1-28-17-12-15-16(13-18(17)29-2)25-20(27-10-8-21(22,23)9-11-27)26-19(15)24-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13H,8-11H2,1-2H3,(H,24,25,26);(H,6,7).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid?
2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 514.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164625166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).