4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide

C18H18F2N2OS — CID 120883476

IUPAC4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)ccc1F
InChIInChI=1S/C18H18F2N2OS/c1-24-10-13-8-11(2-4-15(13)19)18(23)22-16-5-3-12-9-21-7-6-14(12)17(16)20/h2-5,8,21H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyPZCXIEOGVORPBB-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.73
Rot. Bonds4

About 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide

4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide (PubChem CID 120883476) has the molecular formula C18H18F2N2OS and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide
PubChem CID120883476
Molecular FormulaC18H18F2N2OS
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide
SMILESCSCc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)ccc1F
InChIInChI=1S/C18H18F2N2OS/c1-24-10-13-8-11(2-4-15(13)19)18(23)22-16-5-3-12-9-21-7-6-14(12)17(16)20/h2-5,8,21H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyPZCXIEOGVORPBB-UHFFFAOYSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
3-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-pyrazol-1-ylbenzamide
CID 126809638
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 120881042
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 120883402
3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
CID 120881103
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylsulfanylthiophene-2-carboxamide
CID 120883730
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700
2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridine-4-carboxamide;dihydrochloride
CID 120881367

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide?
The IUPAC name of 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide (CID 120883476) is 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide?
The canonical SMILES for 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide is CSCc1cc(C(=O)Nc2ccc3c(c2F)CCNC3)ccc1F.
What is the InChIKey of 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide?
The InChIKey is PZCXIEOGVORPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2OS/c1-24-10-13-8-11(2-4-15(13)19)18(23)22-16-5-3-12-9-21-7-6-14(12)17(16)20/h2-5,8,21H,6-7,9-10H2,1H3,(H,22,23).
What are the key properties of 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide?
4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide has a molecular weight of 348.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 120883476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).