1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone

C19H20F3NO — CID 87315200

IUPAC1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@H]2c3cc(C4=CCCC4)ccc3C[C@H]21)C(F)(F)F
InChIInChI=1S/C19H20F3NO/c20-19(21,22)18(24)23-9-3-6-15-16-10-13(12-4-1-2-5-12)7-8-14(16)11-17(15)23/h4,7-8,10,15,17H,1-3,5-6,9,11H2/t15-,17+/m0/s1
InChIKeyHRWRZDQSRIVIDN-DOTOQJQBSA-N
MW335.37 g/mol
LogP4.45
Rot. Bonds1

About 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone

1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87315200) has the molecular formula C19H20F3NO and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87315200
Molecular FormulaC19H20F3NO
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC[C@H]2c3cc(C4=CCCC4)ccc3C[C@H]21)C(F)(F)F
InChIInChI=1S/C19H20F3NO/c20-19(21,22)18(24)23-9-3-6-15-16-10-13(12-4-1-2-5-12)7-8-14(16)11-17(15)23/h4,7-8,10,15,17H,1-3,5-6,9,11H2/t15-,17+/m0/s1
InChIKeyHRWRZDQSRIVIDN-DOTOQJQBSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 87305122
1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305684
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine;1-[(4aR,9aS)-6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone;[(4aR,9aS)-1-(2,2,2-trifluoroacetyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
CID 158339993
2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546344
6-(cyclohexen-1-yl)-1,2,3,4-tetrahydronaphthalene
CID 20500285
1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 87378536
[(4aR,9aS)-6-(1-methylpyrazol-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294495
[(9aS)-1-[3-(trifluoromethylsulfonyl)benzimidazole-5-carbonyl]-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-6-yl] trifluoromethanesulfonate
CID 58294402
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 171086663
3H-benzimidazol-5-yl-[6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]methanone
CID 67224289

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone (CID 87315200) is 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC[C@H]2c3cc(C4=CCCC4)ccc3C[C@H]21)C(F)(F)F.
What is the InChIKey of 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is HRWRZDQSRIVIDN-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H20F3NO/c20-19(21,22)18(24)23-9-3-6-15-16-10-13(12-4-1-2-5-12)7-8-14(16)11-17(15)23/h4,7-8,10,15,17H,1-3,5-6,9,11H2/t15-,17+/m0/s1.
What are the key properties of 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone?
1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 335.37 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9aR)-6-(cyclopenten-1-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87315200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).