1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C32H37F3N4O2 — CID 72736733

About 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 72736733) has the molecular formula C32H37F3N4O2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 72736733
• Molecular Formula: C32H37F3N4O2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.29
• IUPAC Name: 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
• InChI: InChI=1S/C32H37F3N4O2/c1-30(2,3)22-38-19-16-31(17-20-38)18-21-39(27-10-6-4-8-25(27)31)28-11-7-5-9-26(28)37-29(40)36-23-12-14-24(15-13-23)41-32(33,34)35/h4-15H,16-22H2,1-3H3,(H2,36,37,40)
• InChIKey: INFBWUAALLMHAI-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 72736733) is 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12.

What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is INFBWUAALLMHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O2/c1-30(2,3)22-38-19-16-31(17-20-38)18-21-39(27-10-6-4-8-25(27)31)28-11-7-5-9-26(28)37-29(40)36-23-12-14-24(15-13-23)41-32(33,34)35/h4-15H,16-22H2,1-3H3,(H2,36,37,40).

What are the key properties of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 566.67 g/mol, XLogP of 8.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 72736733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).