1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane

C68H82F9N9O5 — CID 144565838

About 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane

1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane (PubChem CID 144565838) has the molecular formula C68H82F9N9O5 and a molecular weight of 1276.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane
• PubChem CID: 144565838
• Molecular Formula: C68H82F9N9O5
• Molecular Weight: 1276.44 g/mol
• Exact Mass: 1275.63
• IUPAC Name: 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane
• SMILES: CC.CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(C)(C)C)cc1)c1c(O)ccc(C(F)(F)F)c12.CC(C)(C)CN1CCC2(CC1)CN(c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(C(F)(F)F)c12
• InChI: InChI=1S/C35H43F3N4O2.C31H33F6N5O3.C2H6/c1-32(2,3)21-41-19-17-34(18-20-41)22-42(30-28(43)16-15-25(29(30)34)35(36,37)38)27-10-8-7-9-26(27)40-31(44)39-24-13-11-23(12-14-24)33(4,5)6;1-28(2,3)17-41-15-12-29(13-16-41)18-42(25-23(43)11-10-21(24(25)29)30(32,33)34)26-22(5-4-14-38-26)40-27(44)39-19-6-8-20(9-7-19)45-31(35,36)37;1-2/h7-16,43H,17-22H2,1-6H3,(H2,39,40,44);4-11,14,43H,12-13,15-18H2,1-3H3,(H2,39,40,44);1-2H3
• InChIKey: GGBMDVBQSNIPNL-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 157.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.44
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane (CID 144565838) is 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane.

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

The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane is CC.CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(C(C)(C)C)cc1)c1c(O)ccc(C(F)(F)F)c12.CC(C)(C)CN1CCC2(CC1)CN(c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)ccc(C(F)(F)F)c12.

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

The InChIKey is GGBMDVBQSNIPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N4O2.C31H33F6N5O3.C2H6/c1-32(2,3)21-41-19-17-34(18-20-41)22-42(30-28(43)16-15-25(29(30)34)35(36,37)38)27-10-8-7-9-26(27)40-31(44)39-24-13-11-23(12-14-24)33(4,5)6;1-28(2,3)17-41-15-12-29(13-16-41)18-42(25-23(43)11-10-21(24(25)29)30(32,33)34)26-22(5-4-14-38-26)40-27(44)39-19-6-8-20(9-7-19)45-31(35,36)37;1-2/h7-16,43H,17-22H2,1-6H3,(H2,39,40,44);4-11,14,43H,12-13,15-18H2,1-3H3,(H2,39,40,44);1-2H3.

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

1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane has a molecular weight of 1276.44 g/mol, XLogP of 17.79, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea;1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;ethane is sourced from PubChem (CID 144565838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).