3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline

C18H20ClF3N2O2S — CID 170049357

IUPAC3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline
SMILESCC(C)c1cc(C(F)(F)F)c(N2CC(CS(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H20ClF3N2O2S/c1-10(2)12-4-15(18(20,21)22)17(14-6-23-16(19)5-13(12)14)24-7-11(8-24)9-27(3,25)26/h4-6,10-11H,7-9H2,1-3H3
InChIKeyWTEJYKXGLHXXBV-UHFFFAOYSA-N
MW420.88 g/mol
LogP4.51
Rot. Bonds4

About 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline

3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline (PubChem CID 170049357) has the molecular formula C18H20ClF3N2O2S and a molecular weight of 420.88 g/mol. Its IUPAC name is 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline
PubChem CID170049357
Molecular FormulaC18H20ClF3N2O2S
Molecular Weight420.88 g/mol
Exact Mass420.09
IUPAC Name3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline
SMILESCC(C)c1cc(C(F)(F)F)c(N2CC(CS(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C18H20ClF3N2O2S/c1-10(2)12-4-15(18(20,21)22)17(14-6-23-16(19)5-13(12)14)24-7-11(8-24)9-27(3,25)26/h4-6,10-11H,7-9H2,1-3H3
InChIKeyWTEJYKXGLHXXBV-UHFFFAOYSA-N
XLogP4.51
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline?
The IUPAC name of 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline (CID 170049357) is 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline?
The canonical SMILES for 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline is CC(C)c1cc(C(F)(F)F)c(N2CC(CS(C)(=O)=O)C2)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline?
The InChIKey is WTEJYKXGLHXXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O2S/c1-10(2)12-4-15(18(20,21)22)17(14-6-23-16(19)5-13(12)14)24-7-11(8-24)9-27(3,25)26/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline?
3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline has a molecular weight of 420.88 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 170049357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).