(2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one

C48H45ClF4N4O5 — CID 168959243

About (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one

(2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (PubChem CID 168959243) has the molecular formula C48H45ClF4N4O5 and a molecular weight of 869.36 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
• PubChem CID: 168959243
• Molecular Formula: C48H45ClF4N4O5
• Molecular Weight: 869.36 g/mol
• Exact Mass: 868.30
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
• SMILES: CC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(C#CCCn3cc(C#Cc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)cn3)cc1O2)c1ccc(Cl)cc1
• InChI: InChI=1S/C48H45ClF4N4O5/c1-32(2)45(37-11-13-39(49)14-12-37)46(59)56-22-18-47(19-23-56)61-43-17-10-33(27-44(43)62-47)5-3-4-21-57-30-36(28-55-57)7-6-34-9-16-42(38(25-34)29-54-20-24-58)60-31-35-8-15-41(50)40(26-35)48(51,52)53/h8-17,25-28,30,32,45,54,58H,4,18-24,29,31H2,1-2H3/t45-/m0/s1
• InChIKey: GNXOHJQVLZRRNR-GWHBCOKCSA-N
• XLogP: 8.73
• TPSA: 98.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.36
LogP ≤ 5	8.73
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 (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (CID 168959243) is (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one.

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

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is CC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(C#CCCn3cc(C#Cc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)cn3)cc1O2)c1ccc(Cl)cc1.

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

The InChIKey is GNXOHJQVLZRRNR-GWHBCOKCSA-N. The full InChI is InChI=1S/C48H45ClF4N4O5/c1-32(2)45(37-11-13-39(49)14-12-37)46(59)56-22-18-47(19-23-56)61-43-17-10-33(27-44(43)62-47)5-3-4-21-57-30-36(28-55-57)7-6-34-9-16-42(38(25-34)29-54-20-24-58)60-31-35-8-15-41(50)40(26-35)48(51,52)53/h8-17,25-28,30,32,45,54,58H,4,18-24,29,31H2,1-2H3/t45-/m0/s1.

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

(2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one has a molecular weight of 869.36 g/mol, XLogP of 8.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]pyrazol-1-yl]but-1-ynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is sourced from PubChem (CID 168959243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).