[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone

C21H25F3N2O2 — CID 26276561

IUPAC[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2CCC2)C1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)17-8-6-15(7-9-17)19(27)25-12-10-18-16(13-25)5-2-11-26(18)20(28)14-3-1-4-14/h6-9,14,16,18H,1-5,10-13H2/t16-,18+/m1/s1
InChIKeyUCWAVDSLLOZGOK-AEFFLSMTSA-N
MW394.44 g/mol
LogP3.96
Rot. Bonds2

About [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone

[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone (PubChem CID 26276561) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
PubChem CID26276561
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2CCC2)C1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)17-8-6-15(7-9-17)19(27)25-12-10-18-16(13-25)5-2-11-26(18)20(28)14-3-1-4-14/h6-9,14,16,18H,1-5,10-13H2/t16-,18+/m1/s1
InChIKeyUCWAVDSLLOZGOK-AEFFLSMTSA-N
XLogP3.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone with MolForge

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 136580694
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[(3aS,7aS)-1-(2,6-dimethoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 171698996
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
(4-pyrrolidin-1-ylpiperidin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 56550837
[(2R)-2-cyclohexylaziridin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102336297
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
1-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 25308165
[(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 126465971

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone (CID 26276561) is [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone is O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2CCC2)C1.
What is the InChIKey of [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone?
The InChIKey is UCWAVDSLLOZGOK-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)17-8-6-15(7-9-17)19(27)25-12-10-18-16(13-25)5-2-11-26(18)20(28)14-3-1-4-14/h6-9,14,16,18H,1-5,10-13H2/t16-,18+/m1/s1.
What are the key properties of [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone?
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone has a molecular weight of 394.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 26276561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).