4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one

C18H28F2N2O3S — CID 66794436

IUPAC4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H28F2N2O3S/c19-18(20)9-4-10-21(14-18)17(23)7-3-12-26(24,25)22-11-8-15-5-1-2-6-16(15)13-22/h6,15H,1-5,7-14H2
InChIKeyPNZQMKFJHYWWKX-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.79
Rot. Bonds5

About 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one

4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one (PubChem CID 66794436) has the molecular formula C18H28F2N2O3S and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
PubChem CID66794436
Molecular FormulaC18H28F2N2O3S
Molecular Weight390.50 g/mol
Exact Mass390.18
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H28F2N2O3S/c19-18(20)9-4-10-21(14-18)17(23)7-3-12-26(24,25)22-11-8-15-5-1-2-6-16(15)13-22/h6,15H,1-5,7-14H2
InChIKeyPNZQMKFJHYWWKX-UHFFFAOYSA-N
XLogP2.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone
CID 24998065
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
CID 66794723
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 66794759
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 66794794
Cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone
CID 70802327
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-piperidin-1-ylbutan-1-one
CID 66794318
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 66794529
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)butan-1-one
CID 66794582
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butan-1-one
CID 66794652
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)butan-1-one
CID 66794654
1-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)butanoyl]piperidin-4-one
CID 66794677
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-N-cyclohexyl-N-methylbutanamide
CID 66794680

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one (CID 66794436) is 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one is O=C(CCCS(=O)(=O)N1CCC2CCCC=C2C1)N1CCCC(F)(F)C1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
The InChIKey is PNZQMKFJHYWWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O3S/c19-18(20)9-4-10-21(14-18)17(23)7-3-12-26(24,25)22-11-8-15-5-1-2-6-16(15)13-22/h6,15H,1-5,7-14H2.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one has a molecular weight of 390.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one is sourced from PubChem (CID 66794436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).