1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C22H29F3N2O — CID 67902995

IUPAC1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCC[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIInChI=1S/C22H29F3N2O/c23-22(24,25)18-10-8-16(9-11-18)15-20(28)27-14-4-6-17-5-3-7-19(21(17)27)26-12-1-2-13-26/h8-11,17,19,21H,1-7,12-15H2/t17-,19+,21+/m1/s1
InChIKeyMAEHEYMYXTZUMN-LMNJBCLMSA-N
MW394.48 g/mol
LogP4.50
Rot. Bonds3

About 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 67902995) has the molecular formula C22H29F3N2O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID67902995
Molecular FormulaC22H29F3N2O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCC[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIInChI=1S/C22H29F3N2O/c23-22(24,25)18-10-8-16(9-11-18)15-20(28)27-14-4-6-17-5-3-7-19(21(17)27)26-12-1-2-13-26/h8-11,17,19,21H,1-7,12-15H2/t17-,19+,21+/m1/s1
InChIKeyMAEHEYMYXTZUMN-LMNJBCLMSA-N
XLogP4.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-(6-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 67902997
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid
CID 67655734
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 55808363
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 97318167
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 42924146
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 67902995) is 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC[C@H]2CCC[C@H](N3CCCC3)[C@H]21.
What is the InChIKey of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MAEHEYMYXTZUMN-LMNJBCLMSA-N. The full InChI is InChI=1S/C22H29F3N2O/c23-22(24,25)18-10-8-16(9-11-18)15-20(28)27-14-4-6-17-5-3-7-19(21(17)27)26-12-1-2-13-26/h8-11,17,19,21H,1-7,12-15H2/t17-,19+,21+/m1/s1.
What are the key properties of 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 67902995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).