1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide

C17H20F3N3O4S — CID 6733360

IUPAC1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1
InChIInChI=1S/C17H20F3N3O4S/c18-17(19,20)16(25)22-6-3-11-1-2-14(9-13(11)10-22)28(26,27)23-7-4-12(5-8-23)15(21)24/h1-2,9,12H,3-8,10H2,(H2,21,24)
InChIKeySAYMJJXFUGYTDH-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.02
Rot. Bonds3

About 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide

1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 6733360) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID6733360
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1
InChIInChI=1S/C17H20F3N3O4S/c18-17(19,20)16(25)22-6-3-11-1-2-14(9-13(11)10-22)28(26,27)23-7-4-12(5-8-23)15(21)24/h1-2,9,12H,3-8,10H2,(H2,21,24)
InChIKeySAYMJJXFUGYTDH-UHFFFAOYSA-N
XLogP1.02
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959
1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 5186172
1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 70722162
1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3295046
2,2,2-trifluoro-1-[7-[(3-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168897868
3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310969
(2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809477
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide (CID 6733360) is 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide is NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)CC3)CC1.
What is the InChIKey of 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is SAYMJJXFUGYTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c18-17(19,20)16(25)22-6-3-11-1-2-14(9-13(11)10-22)28(26,27)23-7-4-12(5-8-23)15(21)24/h1-2,9,12H,3-8,10H2,(H2,21,24).
What are the key properties of 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide?
1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 6733360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).