1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea

C19H17F3N4O — CID 22032656

IUPAC1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1cccc2cnc(N)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O/c1-11(12-5-7-14(8-6-12)19(20,21)22)25-18(27)26-16-4-2-3-13-10-24-17(23)9-15(13)16/h2-11H,1H3,(H2,23,24)(H2,25,26,27)
InChIKeyPTBILDRBEYSRJC-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.72
Rot. Bonds3

About 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea

1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 22032656) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID22032656
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1cccc2cnc(N)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O/c1-11(12-5-7-14(8-6-12)19(20,21)22)25-18(27)26-16-4-2-3-13-10-24-17(23)9-15(13)16/h2-11H,1H3,(H2,23,24)(H2,25,26,27)
InChIKeyPTBILDRBEYSRJC-UHFFFAOYSA-N
XLogP4.72
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 22032656) is 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is CC(NC(=O)Nc1cccc2cnc(N)cc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is PTBILDRBEYSRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-11(12-5-7-14(8-6-12)19(20,21)22)25-18(27)26-16-4-2-3-13-10-24-17(23)9-15(13)16/h2-11H,1H3,(H2,23,24)(H2,25,26,27).
What are the key properties of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 374.37 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 22032656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).