2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

C48H47ClF4N4O4 — CID 170005124

About 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (PubChem CID 170005124) has the molecular formula C48H47ClF4N4O4 and a molecular weight of 855.37 g/mol. Its IUPAC name is 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
• PubChem CID: 170005124
• Molecular Formula: C48H47ClF4N4O4
• Molecular Weight: 855.37 g/mol
• Exact Mass: 854.32
• IUPAC Name: 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
• SMILES: CC(C)[C@H](CN1CCC2(CC1)Oc1ccc(C#Cc3cnn(CCC#Cc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)c3)cc1O2)c1ccc(Cl)cc1
• InChI: InChI=1S/C48H47ClF4N4O4/c1-33(2)41(38-11-13-40(49)14-12-38)31-56-22-18-47(19-23-56)60-45-17-10-35(27-46(45)61-47)6-7-37-28-55-57(30-37)21-4-3-5-34-9-16-44(39(25-34)29-54-20-24-58)59-32-36-8-15-43(50)42(26-36)48(51,52)53/h8-17,25-28,30,33,41,54,58H,4,18-24,29,31-32H2,1-2H3/t41-/m0/s1
• InChIKey: YHQZOGGCZMRCLE-RWYGWLOXSA-N
• XLogP: 9.20
• TPSA: 81.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.37
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?

The IUPAC name of 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (CID 170005124) is 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?

The canonical SMILES for 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is CC(C)[C@H](CN1CCC2(CC1)Oc1ccc(C#Cc3cnn(CCC#Cc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)c3)cc1O2)c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?

The InChIKey is YHQZOGGCZMRCLE-RWYGWLOXSA-N. The full InChI is InChI=1S/C48H47ClF4N4O4/c1-33(2)41(38-11-13-40(49)14-12-38)31-56-22-18-47(19-23-56)60-45-17-10-35(27-46(45)61-47)6-7-37-28-55-57(30-37)21-4-3-5-34-9-16-44(39(25-34)29-54-20-24-58)59-32-36-8-15-43(50)42(26-36)48(51,52)53/h8-17,25-28,30,33,41,54,58H,4,18-24,29,31-32H2,1-2H3/t41-/m0/s1.

What are the key properties of 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?

2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol has a molecular weight of 855.37 g/mol, XLogP of 9.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[4-[2-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]ethynyl]pyrazol-1-yl]but-1-ynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 170005124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).