ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate

C24H22F4N2O3 — CID 165143813

IUPACethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O3/c1-2-32-23(31)19-11-16(4-5-21(19)24(26,27)28)33-17-9-15(10-17)30-13-20-18-7-8-29-12-14(18)3-6-22(20)25/h3-8,11-12,15,17,30H,2,9-10,13H2,1H3
InChIKeyNQQKOIZFDZSKIU-UHFFFAOYSA-N
MW462.44 g/mol
LogP5.27
Rot. Bonds7

About ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate

ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate (PubChem CID 165143813) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate
PubChem CID165143813
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Nameethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O3/c1-2-32-23(31)19-11-16(4-5-21(19)24(26,27)28)33-17-9-15(10-17)30-13-20-18-7-8-29-12-14(18)3-6-22(20)25/h3-8,11-12,15,17,30H,2,9-10,13H2,1H3
InChIKeyNQQKOIZFDZSKIU-UHFFFAOYSA-N
XLogP5.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate (CID 165143813) is ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(OC2CC(NCc3c(F)ccc4cnccc34)C2)ccc1C(F)(F)F.
What is the InChIKey of ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate?
The InChIKey is NQQKOIZFDZSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-2-32-23(31)19-11-16(4-5-21(19)24(26,27)28)33-17-9-15(10-17)30-13-20-18-7-8-29-12-14(18)3-6-22(20)25/h3-8,11-12,15,17,30H,2,9-10,13H2,1H3.
What are the key properties of ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate?
ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate has a molecular weight of 462.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 165143813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).