1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

C29H28ClF2NO5 — CID 134386588

IUPAC1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cc(F)c(OCC[C@@H](O)CO)cc5C)c(Cl)cc4F)ncc3[C@@H]21
InChIInChI=1S/C29H28ClF2NO5/c1-14-5-26(37-4-3-18(36)12-34)25(32)9-19(14)20-7-17(24(31)10-23(20)30)13-38-27-8-16-6-21-28(15(2)35)29(21)22(16)11-33-27/h5,7-11,18,21,28-29,34,36H,3-4,6,12-13H2,1-2H3/t18-,21+,28+,29-/m1/s1
InChIKeyYFQXHVFBWJONOE-UFWYIIPSSA-N
MW543.99 g/mol
LogP5.16
Rot. Bonds10

About 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (PubChem CID 134386588) has the molecular formula C29H28ClF2NO5 and a molecular weight of 543.99 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
PubChem CID134386588
Molecular FormulaC29H28ClF2NO5
Molecular Weight543.99 g/mol
Exact Mass543.16
IUPAC Name1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cc(F)c(OCC[C@@H](O)CO)cc5C)c(Cl)cc4F)ncc3[C@@H]21
InChIInChI=1S/C29H28ClF2NO5/c1-14-5-26(37-4-3-18(36)12-34)25(32)9-19(14)20-7-17(24(31)10-23(20)30)13-38-27-8-16-6-21-28(15(2)35)29(21)22(16)11-33-27/h5,7-11,18,21,28-29,34,36H,3-4,6,12-13H2,1-2H3/t18-,21+,28+,29-/m1/s1
InChIKeyYFQXHVFBWJONOE-UFWYIIPSSA-N
XLogP5.16
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.99
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[4-[2,4-difluoro-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol;1-[(2S,3S,4R)-8-[[5-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[5-[4-[(3S)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 158316517
4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol
CID 134387717
8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144825717
(2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol
CID 144825738
ethyl (2S,3S,4R)-8-[[5-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]-2-fluoro-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524843
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871
1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159229328
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122414240
8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122511284
1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 126705195
(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
CID 123839830
CID 123839830

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (CID 134386588) is 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cc(F)c(OCC[C@@H](O)CO)cc5C)c(Cl)cc4F)ncc3[C@@H]21.
What is the InChIKey of 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The InChIKey is YFQXHVFBWJONOE-UFWYIIPSSA-N. The full InChI is InChI=1S/C29H28ClF2NO5/c1-14-5-26(37-4-3-18(36)12-34)25(32)9-19(14)20-7-17(24(31)10-23(20)30)13-38-27-8-16-6-21-28(15(2)35)29(21)22(16)11-33-27/h5,7-11,18,21,28-29,34,36H,3-4,6,12-13H2,1-2H3/t18-,21+,28+,29-/m1/s1.
What are the key properties of 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone has a molecular weight of 543.99 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is sourced from PubChem (CID 134386588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).