4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide

C21H24F2N2O3 — CID 131975152

IUPAC4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide
SMILESO=C(NCCC(O)CN1CCc2ccccc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N2O3/c22-21(23)28-19-7-5-16(6-8-19)20(27)24-11-9-18(26)14-25-12-10-15-3-1-2-4-17(15)13-25/h1-8,18,21,26H,9-14H2,(H,24,27)
InChIKeyQYQKVDLPNSCWJO-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.83
Rot. Bonds8

About 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide

4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide (PubChem CID 131975152) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide
PubChem CID131975152
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide
SMILESO=C(NCCC(O)CN1CCc2ccccc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N2O3/c22-21(23)28-19-7-5-16(6-8-19)20(27)24-11-9-18(26)14-25-12-10-15-3-1-2-4-17(15)13-25/h1-8,18,21,26H,9-14H2,(H,24,27)
InChIKeyQYQKVDLPNSCWJO-UHFFFAOYSA-N
XLogP2.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-3-carboxamide
CID 131971608
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 131971604
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934801
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 147948178
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-6-methyl-1,2-dihydropyridine-2-carboxamide
CID 118934805
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide (CID 131975152) is 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide is O=C(NCCC(O)CN1CCc2ccccc2C1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide?
The InChIKey is QYQKVDLPNSCWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c22-21(23)28-19-7-5-16(6-8-19)20(27)24-11-9-18(26)14-25-12-10-15-3-1-2-4-17(15)13-25/h1-8,18,21,26H,9-14H2,(H,24,27).
What are the key properties of 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide?
4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide has a molecular weight of 390.43 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide is sourced from PubChem (CID 131975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).