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

C16H14ClFN2O — CID 104558024

IUPACN-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1F)c1cccc2c1CCNC2
InChIInChI=1S/C16H14ClFN2O/c17-11-4-5-14(18)15(8-11)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)
InChIKeyYQRCJUASXVMGDM-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.38
Rot. Bonds2

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

N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 104558024) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID104558024
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC NameN-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1F)c1cccc2c1CCNC2
InChIInChI=1S/C16H14ClFN2O/c17-11-4-5-14(18)15(8-11)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)
InChIKeyYQRCJUASXVMGDM-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

5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
4-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548205
N-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557913
N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558127
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
N-(2-chloro-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557980
2-(5-chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 103052474
N-(5-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558783
N-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557860
2-(2,5-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612566
3-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 114491033
N-(2-chloro-4-methyl-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558700

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 104558024) is N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is O=C(Nc1cc(Cl)ccc1F)c1cccc2c1CCNC2.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is YQRCJUASXVMGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-11-4-5-14(18)15(8-11)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-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-(5-chloro-2-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-(5-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 104558024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).