1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

C32H35F5N4O3 — CID 73053124

About 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (PubChem CID 73053124) has the molecular formula C32H35F5N4O3 and a molecular weight of 618.65 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
• PubChem CID: 73053124
• Molecular Formula: C32H35F5N4O3
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.26
• IUPAC Name: 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)F)cc1)c1c(O)ccc(C(F)(F)F)c12
• InChI: InChI=1S/C32H35F5N4O3/c1-30(2,3)18-40-16-14-31(15-17-40)19-41(27-25(42)13-12-22(26(27)31)32(35,36)37)24-7-5-4-6-23(24)39-29(43)38-20-8-10-21(11-9-20)44-28(33)34/h4-13,28,42H,14-19H2,1-3H3,(H2,38,39,43)
• InChIKey: MYNNCQQCCOMIAY-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (CID 73053124) is 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)F)cc1)c1c(O)ccc(C(F)(F)F)c12.

What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

The InChIKey is MYNNCQQCCOMIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5N4O3/c1-30(2,3)18-40-16-14-31(15-17-40)19-41(27-25(42)13-12-22(26(27)31)32(35,36)37)24-7-5-4-6-23(24)39-29(43)38-20-8-10-21(11-9-20)44-28(33)34/h4-13,28,42H,14-19H2,1-3H3,(H2,38,39,43).

What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?

1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea has a molecular weight of 618.65 g/mol, XLogP of 8.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethoxy)phenyl]-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is sourced from PubChem (CID 73053124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).