N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine

C22H19F5N2O — CID 165144173

IUPACN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine
SMILESFc1cc(COC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F5N2O/c23-20-4-2-14-10-28-6-5-17(14)18(20)11-29-15-8-16(9-15)30-12-13-1-3-19(21(24)7-13)22(25,26)27/h1-7,10,15-16,29H,8-9,11-12H2
InChIKeyPMSXSFPBDNSTIC-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.37
Rot. Bonds6

About N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine (PubChem CID 165144173) has the molecular formula C22H19F5N2O and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine
PubChem CID165144173
Molecular FormulaC22H19F5N2O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine
SMILESFc1cc(COC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H19F5N2O/c23-20-4-2-14-10-28-6-5-17(14)18(20)11-29-15-8-16(9-15)30-12-13-1-3-19(21(24)7-13)22(25,26)27/h1-7,10,15-16,29H,8-9,11-12H2
InChIKeyPMSXSFPBDNSTIC-UHFFFAOYSA-N
XLogP5.37
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine 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 N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine?
The IUPAC name of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine (CID 165144173) is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine.
What is the SMILES notation for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine?
The canonical SMILES for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine is Fc1cc(COC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F.
What is the InChIKey of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine?
The InChIKey is PMSXSFPBDNSTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O/c23-20-4-2-14-10-28-6-5-17(14)18(20)11-29-15-8-16(9-15)30-12-13-1-3-19(21(24)7-13)22(25,26)27/h1-7,10,15-16,29H,8-9,11-12H2.
What are the key properties of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine?
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine has a molecular weight of 422.40 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine is sourced from PubChem (CID 165144173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).