(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid

C33H30F6O5 — CID 139354965

IUPAC(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
SMILESC=C1CC=C2C(=CC1OCc1cc(-c3cc(F)c(OCC4CC(C)(O)C4)c(F)c3)c(C(F)(F)F)cc1F)C[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C33H30F6O5/c1-15-3-4-20-17(5-22-28(20)29(22)31(40)41)9-27(15)43-14-19-6-21(23(10-24(19)34)33(37,38)39)18-7-25(35)30(26(36)8-18)44-13-16-11-32(2,42)12-16/h4,6-10,16,22,27-29,42H,1,3,5,11-14H2,2H3,(H,40,41)/t16?,22-,27?,28+,29+,32?/m1/s1
InChIKeyXZNLZOHTXJWNKZ-OMBRSHDVSA-N
MW620.59 g/mol
LogP7.38
Rot. Bonds8

About (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid

(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid (PubChem CID 139354965) has the molecular formula C33H30F6O5 and a molecular weight of 620.59 g/mol. Its IUPAC name is (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
PubChem CID139354965
Molecular FormulaC33H30F6O5
Molecular Weight620.59 g/mol
Exact Mass620.20
IUPAC Name(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
SMILESC=C1CC=C2C(=CC1OCc1cc(-c3cc(F)c(OCC4CC(C)(O)C4)c(F)c3)c(C(F)(F)F)cc1F)C[C@H]1[C@H](C(=O)O)[C@@H]21
InChIInChI=1S/C33H30F6O5/c1-15-3-4-20-17(5-22-28(20)29(22)31(40)41)9-27(15)43-14-19-6-21(23(10-24(19)34)33(37,38)39)18-7-25(35)30(26(36)8-18)44-13-16-11-32(2,42)12-16/h4,6-10,16,22,27-29,42H,1,3,5,11-14H2,2H3,(H,40,41)/t16?,22-,27?,28+,29+,32?/m1/s1
InChIKeyXZNLZOHTXJWNKZ-OMBRSHDVSA-N
XLogP7.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.59
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid with MolForge

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Related Compounds

5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
CID 123852284
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
[5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol
CID 123840673
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid
CID 166804485
(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
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118086623
2-[4-[[2-fluoro-5-[2-methyl-6-(2,3,3,3-tetrafluoro-2-methylpropoxy)-3-pyridinyl]phenyl]methoxy]-3-methylidene-1a,4,6,6a-tetrahydro-1H-cyclopropa[a]inden-1-yl]oxiran-2-ol
CID 155149058
(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 163469939
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
CID 148573794
CID 148573794
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118086775

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
The IUPAC name of (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid (CID 139354965) is (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid is C=C1CC=C2C(=CC1OCc1cc(-c3cc(F)c(OCC4CC(C)(O)C4)c(F)c3)c(C(F)(F)F)cc1F)C[C@H]1[C@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
The InChIKey is XZNLZOHTXJWNKZ-OMBRSHDVSA-N. The full InChI is InChI=1S/C33H30F6O5/c1-15-3-4-20-17(5-22-28(20)29(22)31(40)41)9-27(15)43-14-19-6-21(23(10-24(19)34)33(37,38)39)18-7-25(35)30(26(36)8-18)44-13-16-11-32(2,42)12-16/h4,6-10,16,22,27-29,42H,1,3,5,11-14H2,2H3,(H,40,41)/t16?,22-,27?,28+,29+,32?/m1/s1.
What are the key properties of (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid has a molecular weight of 620.59 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid is sourced from PubChem (CID 139354965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).