1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C20H24F3N3O — CID 99845654

IUPAC1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H]2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)[C@H]21
InChIInChI=1S/C20H24F3N3O/c1-13-6-4-7-14-8-5-11-25(18(13)14)17(27)12-26-16-10-3-2-9-15(16)24-19(26)20(21,22)23/h2-3,9-10,13-14,18H,4-8,11-12H2,1H3/t13-,14-,18+/m1/s1
InChIKeyBDPKJFSLBSZPBD-LBTNJELSSA-N
MW379.43 g/mol
LogP4.48
Rot. Bonds2

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

1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 99845654) has the molecular formula C20H24F3N3O and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID99845654
Molecular FormulaC20H24F3N3O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H]2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)[C@H]21
InChIInChI=1S/C20H24F3N3O/c1-13-6-4-7-14-8-5-11-25(18(13)14)17(27)12-26-16-10-3-2-9-15(16)24-19(26)20(21,22)23/h2-3,9-10,13-14,18H,4-8,11-12H2,1H3/t13-,14-,18+/m1/s1
InChIKeyBDPKJFSLBSZPBD-LBTNJELSSA-N
XLogP4.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
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1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 40798055
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 43035223
(2S)-1-methyl-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-2-carboxamide
CID 124984378
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 27509574
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N-(1-methylcyclobutyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
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2-[2-(trifluoromethyl)benzimidazol-1-yl]-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]acetamide
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3-phenyl-1-[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 99845654) is 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is C[C@@H]1CCC[C@@H]2CCCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)[C@H]21.
What is the InChIKey of 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is BDPKJFSLBSZPBD-LBTNJELSSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-13-6-4-7-14-8-5-11-25(18(13)14)17(27)12-26-16-10-3-2-9-15(16)24-19(26)20(21,22)23/h2-3,9-10,13-14,18H,4-8,11-12H2,1H3/t13-,14-,18+/m1/s1.
What are the key properties of 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 379.43 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 99845654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).