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

C48H45ClF4N4O5 — CID 168958897

IUPAC(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cnn(CCC#Cc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)c3)cc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C48H45ClF4N4O5/c1-32(2)45(37-11-13-39(49)14-12-37)46(59)56-22-18-47(19-23-56)61-43-17-10-34(27-44(43)62-47)6-7-36-28-55-57(30-36)21-4-3-5-33-9-16-42(38(25-33)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
InChIKeyKBINMKGTMWQRIL-GWHBCOKCSA-N
MW869.36 g/mol
LogP8.73
Rot. Bonds12

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

(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (PubChem CID 168958897) has the molecular formula C48H45ClF4N4O5 and a molecular weight of 869.36 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
PubChem CID168958897
Molecular FormulaC48H45ClF4N4O5
Molecular Weight869.36 g/mol
Exact Mass868.30
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cnn(CCC#Cc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)c3)cc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C48H45ClF4N4O5/c1-32(2)45(37-11-13-39(49)14-12-37)46(59)56-22-18-47(19-23-56)61-43-17-10-34(27-44(43)62-47)6-7-36-28-55-57(30-36)21-4-3-5-33-9-16-42(38(25-33)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
InChIKeyKBINMKGTMWQRIL-GWHBCOKCSA-N
XLogP8.73
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.36
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (CID 168958897) is (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]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-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is CC(C)[C@H](C(=O)N1CCC2(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 (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The InChIKey is KBINMKGTMWQRIL-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)61-43-17-10-34(27-44(43)62-47)6-7-36-28-55-57(30-36)21-4-3-5-33-9-16-42(38(25-33)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-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]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-[2-[1-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]but-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is sourced from PubChem (CID 168958897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).