2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine

C31H37F4N3 — CID 142231356

About 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine

2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine (PubChem CID 142231356) has the molecular formula C31H37F4N3 and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine
• PubChem CID: 142231356
• Molecular Formula: C31H37F4N3
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.29
• IUPAC Name: 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine
• SMILES: CN(C)c1nc(CCCC2CCC3(CC2)CC3CCCc2ccc(C(F)(F)F)c(F)c2)nc2ccccc12
• InChI: InChI=1S/C31H37F4N3/c1-38(2)29-24-10-3-4-11-27(24)36-28(37-29)12-6-7-21-15-17-30(18-16-21)20-23(30)9-5-8-22-13-14-25(26(32)19-22)31(33,34)35/h3-4,10-11,13-14,19,21,23H,5-9,12,15-18,20H2,1-2H3
• InChIKey: OFGYUUCXDVLNAN-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine?

The IUPAC name of 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine (CID 142231356) is 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine.

What is the SMILES notation for 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine?

The canonical SMILES for 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine is CN(C)c1nc(CCCC2CCC3(CC2)CC3CCCc2ccc(C(F)(F)F)c(F)c2)nc2ccccc12.

What is the InChIKey of 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine?

The InChIKey is OFGYUUCXDVLNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F4N3/c1-38(2)29-24-10-3-4-11-27(24)36-28(37-29)12-6-7-21-15-17-30(18-16-21)20-23(30)9-5-8-22-13-14-25(26(32)19-22)31(33,34)35/h3-4,10-11,13-14,19,21,23H,5-9,12,15-18,20H2,1-2H3.

What are the key properties of 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine?

2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine has a molecular weight of 527.65 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]spiro[2.5]octan-6-yl]propyl]-N,N-dimethylquinazolin-4-amine is sourced from PubChem (CID 142231356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).