1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone

C27H30F3NO2 — CID 123849530

IUPAC1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](CO)C[C@@H]2CCCC[C@H]2[C@@H]1C=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H30F3NO2/c1-17(33)26-21(16-32)13-19-5-2-3-8-24(19)25(26)12-11-23-10-9-20(15-31-23)18-6-4-7-22(14-18)27(28,29)30/h4,6-7,9-12,14-15,19,21,24-26,32H,2-3,5,8,13,16H2,1H3/t19-,21-,24+,25-,26-/m0/s1
InChIKeyRMKRPLXGXNXSNS-UFAJOCFKSA-N
MW457.54 g/mol
LogP6.42
Rot. Bonds5

About 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone

1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone (PubChem CID 123849530) has the molecular formula C27H30F3NO2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
PubChem CID123849530
Molecular FormulaC27H30F3NO2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](CO)C[C@@H]2CCCC[C@H]2[C@@H]1C=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H30F3NO2/c1-17(33)26-21(16-32)13-19-5-2-3-8-24(19)25(26)12-11-23-10-9-20(15-31-23)18-6-4-7-22(14-18)27(28,29)30/h4,6-7,9-12,14-15,19,21,24-26,32H,2-3,5,8,13,16H2,1H3/t19-,21-,24+,25-,26-/m0/s1
InChIKeyRMKRPLXGXNXSNS-UFAJOCFKSA-N
XLogP6.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone with MolForge

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Related Compounds

(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3,5-dione
CID 161332779
(1R,3aR,4aS,6R,8aR,9S,9aS)-N-ethyl-1-methyl-3-oxo-9-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-carboxamide
CID 91575224
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide
CID 143653920
(1R)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 10299088
1-[(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]-3-methylurea
CID 58939086
(6S,7R)-7-methyl-6-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,4,5,5a,6,6a,7,9a,10,10a-decahydro-1H-[2]benzofuro[6,5-b]azepine-2,9-dione
CID 59975456
(3R,3aS,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 142820781
(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 90816549
(3S,3aS,4S,4aR,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
CID 148747411
bis((3S,4R)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one);(3S,4R)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1,6-dione
CID 159481197
2-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,6,7,8,9,9a-hexahydropyrrolo[3,4-a]indolizine-1,3-diol
CID 123273508
(3R)-4-fluoro-3-methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one
CID 54192466

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone (CID 123849530) is 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone is CC(=O)[C@H]1[C@H](CO)C[C@@H]2CCCC[C@H]2[C@@H]1C=Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
The InChIKey is RMKRPLXGXNXSNS-UFAJOCFKSA-N. The full InChI is InChI=1S/C27H30F3NO2/c1-17(33)26-21(16-32)13-19-5-2-3-8-24(19)25(26)12-11-23-10-9-20(15-31-23)18-6-4-7-22(14-18)27(28,29)30/h4,6-7,9-12,14-15,19,21,24-26,32H,2-3,5,8,13,16H2,1H3/t19-,21-,24+,25-,26-/m0/s1.
What are the key properties of 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone has a molecular weight of 457.54 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4aS,8aR)-3-(hydroxymethyl)-1-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 123849530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).