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

C22H27F3N2O3 — CID 56855701

IUPAC1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCC[C@@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)CC[C@H]21
InChIInChI=1S/C22H27F3N2O3/c1-3-14(2)19(28)21(30)27-10-5-7-16-13-26(11-9-18(16)27)20(29)15-6-4-8-17(12-15)22(23,24)25/h4,6,8,12,14,16,18H,3,5,7,9-11,13H2,1-2H3/t14?,16-,18-/m1/s1
InChIKeyZTHORBOTMVDPGJ-NBSGVIAVSA-N
MW424.46 g/mol
LogP3.77
Rot. Bonds4

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

1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione (PubChem CID 56855701) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione
PubChem CID56855701
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Name1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCC[C@@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)CC[C@H]21
InChIInChI=1S/C22H27F3N2O3/c1-3-14(2)19(28)21(30)27-10-5-7-16-13-26(11-9-18(16)27)20(29)15-6-4-8-17(12-15)22(23,24)25/h4,6,8,12,14,16,18H,3,5,7,9-11,13H2,1-2H3/t14?,16-,18-/m1/s1
InChIKeyZTHORBOTMVDPGJ-NBSGVIAVSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(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
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
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[(4aR,8aS)-1-[(3,5-difluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56643300
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
CID 26276561
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione?
The IUPAC name of 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione (CID 56855701) is 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione.
What is the SMILES notation for 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione?
The canonical SMILES for 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione is CCC(C)C(=O)C(=O)N1CCC[C@@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)CC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione?
The InChIKey is ZTHORBOTMVDPGJ-NBSGVIAVSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c1-3-14(2)19(28)21(30)27-10-5-7-16-13-26(11-9-18(16)27)20(29)15-6-4-8-17(12-15)22(23,24)25/h4,6,8,12,14,16,18H,3,5,7,9-11,13H2,1-2H3/t14?,16-,18-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione?
1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione has a molecular weight of 424.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione is sourced from PubChem (CID 56855701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).