N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C17H19ClF3N3O2S — CID 170049997

IUPACN-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCC(C)c1ccc(N2CC(N(C)S(=O)(=O)C(F)(F)F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C17H19ClF3N3O2S/c1-10(2)12-4-5-15(14-7-22-16(18)6-13(12)14)24-8-11(9-24)23(3)27(25,26)17(19,20)21/h4-7,10-11H,8-9H2,1-3H3
InChIKeySUEWVWAHIXZTRQ-UHFFFAOYSA-N
MW421.87 g/mol
LogP3.98
Rot. Bonds4

About N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 170049997) has the molecular formula C17H19ClF3N3O2S and a molecular weight of 421.87 g/mol. Its IUPAC name is N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID170049997
Molecular FormulaC17H19ClF3N3O2S
Molecular Weight421.87 g/mol
Exact Mass421.08
IUPAC NameN-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCC(C)c1ccc(N2CC(N(C)S(=O)(=O)C(F)(F)F)C2)c2cnc(Cl)cc12
InChIInChI=1S/C17H19ClF3N3O2S/c1-10(2)12-4-5-15(14-7-22-16(18)6-13(12)14)24-8-11(9-24)23(3)27(25,26)17(19,20)21/h4-7,10-11H,8-9H2,1-3H3
InChIKeySUEWVWAHIXZTRQ-UHFFFAOYSA-N
XLogP3.98
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 53.98
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 N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 170049997) is N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide is CC(C)c1ccc(N2CC(N(C)S(=O)(=O)C(F)(F)F)C2)c2cnc(Cl)cc12.
What is the InChIKey of N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is SUEWVWAHIXZTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O2S/c1-10(2)12-4-5-15(14-7-22-16(18)6-13(12)14)24-8-11(9-24)23(3)27(25,26)17(19,20)21/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 421.87 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 170049997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).