2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

C18H18ClF3N2O3S — CID 118262925

IUPAC2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESC[C@H](c1ccc(OCC(F)(F)F)nc1)N1CCc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C18H18ClF3N2O3S/c1-12(14-3-5-17(23-9-14)27-11-18(20,21)22)24-7-6-13-2-4-16(28(19,25)26)8-15(13)10-24/h2-5,8-9,12H,6-7,10-11H2,1H3/t12-/m1/s1
InChIKeySJTGABOPSYBHEJ-GFCCVEGCSA-N
MW434.87 g/mol
LogP4.07
Rot. Bonds5

About 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (PubChem CID 118262925) has the molecular formula C18H18ClF3N2O3S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.

Molecular Properties

Compound Name2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
PubChem CID118262925
Molecular FormulaC18H18ClF3N2O3S
Molecular Weight434.87 g/mol
Exact Mass434.07
IUPAC Name2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESC[C@H](c1ccc(OCC(F)(F)F)nc1)N1CCc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C18H18ClF3N2O3S/c1-12(14-3-5-17(23-9-14)27-11-18(20,21)22)24-7-6-13-2-4-16(28(19,25)26)8-15(13)10-24/h2-5,8-9,12H,6-7,10-11H2,1H3/t12-/m1/s1
InChIKeySJTGABOPSYBHEJ-GFCCVEGCSA-N
XLogP4.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The IUPAC name of 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (CID 118262925) is 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.
What is the SMILES notation for 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The canonical SMILES for 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is C[C@H](c1ccc(OCC(F)(F)F)nc1)N1CCc2ccc(S(=O)(=O)Cl)cc2C1.
What is the InChIKey of 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The InChIKey is SJTGABOPSYBHEJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3S/c1-12(14-3-5-17(23-9-14)27-11-18(20,21)22)24-7-6-13-2-4-16(28(19,25)26)8-15(13)10-24/h2-5,8-9,12H,6-7,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride has a molecular weight of 434.87 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is sourced from PubChem (CID 118262925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).