3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

C21H22ClF2NO2 — CID 145408146

IUPAC3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCc1cc(N2CCc3cc(CCC(=O)O)ccc3C2)cc(Cl)c1C(C)(F)F
InChIInChI=1S/C21H22ClF2NO2/c1-13-9-17(11-18(22)20(13)21(2,23)24)25-8-7-15-10-14(4-6-19(26)27)3-5-16(15)12-25/h3,5,9-11H,4,6-8,12H2,1-2H3,(H,26,27)
InChIKeyLZSHOSNWUOOCBE-UHFFFAOYSA-N
MW393.86 g/mol
LogP5.34
Rot. Bonds5

About 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid

3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (PubChem CID 145408146) has the molecular formula C21H22ClF2NO2 and a molecular weight of 393.86 g/mol. Its IUPAC name is 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
PubChem CID145408146
Molecular FormulaC21H22ClF2NO2
Molecular Weight393.86 g/mol
Exact Mass393.13
IUPAC Name3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid
SMILESCc1cc(N2CCc3cc(CCC(=O)O)ccc3C2)cc(Cl)c1C(C)(F)F
InChIInChI=1S/C21H22ClF2NO2/c1-13-9-17(11-18(22)20(13)21(2,23)24)25-8-7-15-10-14(4-6-19(26)27)3-5-16(15)12-25/h3,5,9-11H,4,6-8,12H2,1-2H3,(H,26,27)
InChIKeyLZSHOSNWUOOCBE-UHFFFAOYSA-N
XLogP5.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid (CID 145408146) is 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is Cc1cc(N2CCc3cc(CCC(=O)O)ccc3C2)cc(Cl)c1C(C)(F)F.
What is the InChIKey of 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
The InChIKey is LZSHOSNWUOOCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO2/c1-13-9-17(11-18(22)20(13)21(2,23)24)25-8-7-15-10-14(4-6-19(26)27)3-5-16(15)12-25/h3,5,9-11H,4,6-8,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid?
3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid has a molecular weight of 393.86 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-chloro-4-(1,1-difluoroethyl)-5-methylphenyl]-3,4-dihydro-1H-isoquinolin-6-yl]propanoic acid is sourced from PubChem (CID 145408146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).