N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C16H14ClFN2O — CID 104558127

IUPACN-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)c1cccc2c1CCNC2
InChIInChI=1S/C16H14ClFN2O/c17-14-5-4-11(8-15(14)18)20-16(21)13-3-1-2-10-9-19-7-6-12(10)13/h1-5,8,19H,6-7,9H2,(H,20,21)
InChIKeyGQMRHDBTYPYSLJ-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.38
Rot. Bonds2

About N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 104558127) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID104558127
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC NameN-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(F)c1)c1cccc2c1CCNC2
InChIInChI=1S/C16H14ClFN2O/c17-14-5-4-11(8-15(14)18)20-16(21)13-3-1-2-10-9-19-7-6-12(10)13/h1-5,8,19H,6-7,9H2,(H,20,21)
InChIKeyGQMRHDBTYPYSLJ-UHFFFAOYSA-N
XLogP3.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558024
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
N-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557913
N-(2-chloro-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557980
5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557847
4-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548205
2,3-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901931
N-(4-chloro-3-fluorophenyl)-2-iodobenzamide
CID 47227907
2-bromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 47227901
3-chloro-2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 107098171
2-(5-chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 103052474

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 104558127) is N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is O=C(Nc1ccc(Cl)c(F)c1)c1cccc2c1CCNC2.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is GQMRHDBTYPYSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-14-5-4-11(8-15(14)18)20-16(21)13-3-1-2-10-9-19-7-6-12(10)13/h1-5,8,19H,6-7,9H2,(H,20,21).
What are the key properties of N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 304.75 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 104558127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).