1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C38H37F7N4O3 — CID 118130542

About 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118130542) has the molecular formula C38H37F7N4O3 and a molecular weight of 730.73 g/mol. Its IUPAC name is 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 118130542
• Molecular Formula: C38H37F7N4O3
• Molecular Weight: 730.73 g/mol
• Exact Mass: 730.28
• IUPAC Name: 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)c(F)cc(-c3ccc(C(F)(F)F)cc3)c12
• InChI: InChI=1S/C38H37F7N4O3/c1-35(2,3)21-48-18-16-36(17-19-48)22-49(32-31(36)27(20-28(39)33(32)50)23-8-10-24(11-9-23)37(40,41)42)30-7-5-4-6-29(30)47-34(51)46-25-12-14-26(15-13-25)52-38(43,44)45/h4-15,20,50H,16-19,21-22H2,1-3H3,(H2,46,47,51)
• InChIKey: CPBGXAOXXWQGIC-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.73
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118130542) is 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)c(F)cc(-c3ccc(C(F)(F)F)cc3)c12.

What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is CPBGXAOXXWQGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F7N4O3/c1-35(2,3)21-48-18-16-36(17-19-48)22-49(32-31(36)27(20-28(39)33(32)50)23-8-10-24(11-9-23)37(40,41)42)30-7-5-4-6-29(30)47-34(51)46-25-12-14-26(15-13-25)52-38(43,44)45/h4-15,20,50H,16-19,21-22H2,1-3H3,(H2,46,47,51).

What are the key properties of 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 730.73 g/mol, XLogP of 10.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1'-(2,2-dimethylpropyl)-6-fluoro-7-hydroxy-4-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118130542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).