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

C48H53ClF4N4O5 — CID 168958886

IUPAC(2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(CCCCn3cc(CCc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)cn3)cc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C48H53ClF4N4O5/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,3-7,18-24,29,31H2,1-2H3/t45-/m0/s1
InChIKeyYAPATOQBEOHYLT-GWHBCOKCSA-N
MW877.42 g/mol
LogP9.69
Rot. Bonds18

About (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethyl]pyrazol-1-yl]butyl]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]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (PubChem CID 168958886) has the molecular formula C48H53ClF4N4O5 and a molecular weight of 877.42 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]ethyl]pyrazol-1-yl]butyl]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]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
PubChem CID168958886
Molecular FormulaC48H53ClF4N4O5
Molecular Weight877.42 g/mol
Exact Mass876.36
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(CCCCn3cc(CCc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)cn3)cc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C48H53ClF4N4O5/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,3-7,18-24,29,31H2,1-2H3/t45-/m0/s1
InChIKeyYAPATOQBEOHYLT-GWHBCOKCSA-N
XLogP9.69
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.42
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]ethyl]pyrazol-1-yl]butyl]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]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (CID 168958886) is (2S)-2-(4-chlorophenyl)-1-[5-[4-[4-[2-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]ethyl]pyrazol-1-yl]butyl]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]ethyl]pyrazol-1-yl]butyl]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]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is CC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(CCCCn3cc(CCc4ccc(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]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The InChIKey is YAPATOQBEOHYLT-GWHBCOKCSA-N. The full InChI is InChI=1S/C48H53ClF4N4O5/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,3-7,18-24,29,31H2,1-2H3/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]ethyl]pyrazol-1-yl]butyl]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]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one has a molecular weight of 877.42 g/mol, XLogP of 9.69, 18 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]ethyl]pyrazol-1-yl]butyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is sourced from PubChem (CID 168958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).