3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline

C16H16ClF3N2O2S — CID 165390560

IUPAC3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C16H16ClF3N2O2S/c1-9-10(8-25(2,23)24)7-22(9)14-4-3-13(16(18,19)20)11-5-15(17)21-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyVFYKYLKLSUQTNI-NXEZZACHSA-N
MW392.83 g/mol
LogP3.78
Rot. Bonds3

About 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline

3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline (PubChem CID 165390560) has the molecular formula C16H16ClF3N2O2S and a molecular weight of 392.83 g/mol. Its IUPAC name is 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline
PubChem CID165390560
Molecular FormulaC16H16ClF3N2O2S
Molecular Weight392.83 g/mol
Exact Mass392.06
IUPAC Name3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline
SMILESC[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C16H16ClF3N2O2S/c1-9-10(8-25(2,23)24)7-22(9)14-4-3-13(16(18,19)20)11-5-15(17)21-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyVFYKYLKLSUQTNI-NXEZZACHSA-N
XLogP3.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline?
The IUPAC name of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline (CID 165390560) is 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline?
The canonical SMILES for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline is C[C@@H]1[C@@H](CS(C)(=O)=O)CN1c1ccc(C(F)(F)F)c2cc(Cl)ncc12.
What is the InChIKey of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline?
The InChIKey is VFYKYLKLSUQTNI-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2S/c1-9-10(8-25(2,23)24)7-22(9)14-4-3-13(16(18,19)20)11-5-15(17)21-6-12(11)14/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline?
3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline has a molecular weight of 392.83 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 165390560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).