1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone

C17H21F3N2O3S — CID 133133657

IUPAC1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C17H21F3N2O3S/c1-26(24,25)21-6-4-15-12(10-21)3-2-5-22(15)16(23)9-11-7-13(18)17(20)14(19)8-11/h7-8,12,15H,2-6,9-10H2,1H3/t12-,15+/m0/s1
InChIKeyMLFMBPFGVDGLSU-SWLSCSKDSA-N
MW390.43 g/mol
LogP1.92
Rot. Bonds3

About 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 133133657) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID133133657
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Name1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C17H21F3N2O3S/c1-26(24,25)21-6-4-15-12(10-21)3-2-5-22(15)16(23)9-11-7-13(18)17(20)14(19)8-11/h7-8,12,15H,2-6,9-10H2,1H3/t12-,15+/m0/s1
InChIKeyMLFMBPFGVDGLSU-SWLSCSKDSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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2-(2-Fluorophenyl)-1-[3-(1-methanesulfonylpiperidin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 91910277
2-(4-Fluorophenyl)-1-[3-(1-methanesulfonylpiperidin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 91921411
2-Cyclopropyl-9-(methylsulfonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72841930
1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
CID 26342960
(4aR,8aS)-1-[2-(2,6-difluorophenyl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfonamide
CID 28078737
1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
CID 29184698
1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone
CID 42406911
8-[3-(2,4-difluorophenyl)propanoyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one
CID 50966768
1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
CID 56856716

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 133133657) is 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone is CS(=O)(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)Cc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is MLFMBPFGVDGLSU-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c1-26(24,25)21-6-4-15-12(10-21)3-2-5-22(15)16(23)9-11-7-13(18)17(20)14(19)8-11/h7-8,12,15H,2-6,9-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 390.43 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 133133657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).