1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C37H37ClF4N4O3 — CID 118130556

About 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118130556) has the molecular formula C37H37ClF4N4O3 and a molecular weight of 697.17 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 118130556
• Molecular Formula: C37H37ClF4N4O3
• Molecular Weight: 697.17 g/mol
• Exact Mass: 696.25
• IUPAC Name: 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[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)cc(F)c(-c3ccc(Cl)cc3)c12
• InChI: InChI=1S/C37H37ClF4N4O3/c1-35(2,3)21-45-18-16-36(17-19-45)22-46(33-30(47)20-27(39)31(32(33)36)23-8-10-24(38)11-9-23)29-7-5-4-6-28(29)44-34(48)43-25-12-14-26(15-13-25)49-37(40,41)42/h4-15,20,47H,16-19,21-22H2,1-3H3,(H2,43,44,48)
• InChIKey: NQRMASQBYCUBKZ-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.17
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118130556) is 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[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)cc(F)c(-c3ccc(Cl)cc3)c12.

What is the InChIKey of 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is NQRMASQBYCUBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF4N4O3/c1-35(2,3)21-45-18-16-36(17-19-45)22-46(33-30(47)20-27(39)31(32(33)36)23-8-10-24(38)11-9-23)29-7-5-4-6-28(29)44-34(48)43-25-12-14-26(15-13-25)49-37(40,41)42/h4-15,20,47H,16-19,21-22H2,1-3H3,(H2,43,44,48).

What are the key properties of 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 697.17 g/mol, XLogP of 9.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118130556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).