2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline

C34H39F2N3 — CID 143340767

IUPAC2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline
SMILESCCc1ccc(CCCc2nc(N3CCCCC3)c3cc(-c4cccc(C(C)(F)F)c4)ccc3n2)cc1CC
InChIInChI=1S/C34H39F2N3/c1-4-25-16-15-24(21-26(25)5-2)11-9-14-32-37-31-18-17-28(27-12-10-13-29(22-27)34(3,35)36)23-30(31)33(38-32)39-19-7-6-8-20-39/h10,12-13,15-18,21-23H,4-9,11,14,19-20H2,1-3H3
InChIKeyXUJDNSYXLUKTLU-UHFFFAOYSA-N
MW527.70 g/mol
LogP8.70
Rot. Bonds9

About 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline

2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline (PubChem CID 143340767) has the molecular formula C34H39F2N3 and a molecular weight of 527.70 g/mol. Its IUPAC name is 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline.

Molecular Properties

Compound Name2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline
PubChem CID143340767
Molecular FormulaC34H39F2N3
Molecular Weight527.70 g/mol
Exact Mass527.31
IUPAC Name2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline
SMILESCCc1ccc(CCCc2nc(N3CCCCC3)c3cc(-c4cccc(C(C)(F)F)c4)ccc3n2)cc1CC
InChIInChI=1S/C34H39F2N3/c1-4-25-16-15-24(21-26(25)5-2)11-9-14-32-37-31-18-17-28(27-12-10-13-29(22-27)34(3,35)36)23-30(31)33(38-32)39-19-7-6-8-20-39/h10,12-13,15-18,21-23H,4-9,11,14,19-20H2,1-3H3
InChIKeyXUJDNSYXLUKTLU-UHFFFAOYSA-N
XLogP8.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline 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-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline?
The IUPAC name of 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline (CID 143340767) is 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline.
What is the SMILES notation for 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline?
The canonical SMILES for 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline is CCc1ccc(CCCc2nc(N3CCCCC3)c3cc(-c4cccc(C(C)(F)F)c4)ccc3n2)cc1CC.
What is the InChIKey of 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline?
The InChIKey is XUJDNSYXLUKTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N3/c1-4-25-16-15-24(21-26(25)5-2)11-9-14-32-37-31-18-17-28(27-12-10-13-29(22-27)34(3,35)36)23-30(31)33(38-32)39-19-7-6-8-20-39/h10,12-13,15-18,21-23H,4-9,11,14,19-20H2,1-3H3.
What are the key properties of 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline?
2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline has a molecular weight of 527.70 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-diethylphenyl)propyl]-6-[3-(1,1-difluoroethyl)phenyl]-4-piperidin-1-ylquinazoline is sourced from PubChem (CID 143340767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).