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

C18H14F4N4O — CID 174511378

IUPAC1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cccc2cnc(N)cc12
InChIInChI=1S/C18H14F4N4O/c19-14-6-10(4-5-13(14)18(20,21)22)9-26(17(24)27)15-3-1-2-11-8-25-16(23)7-12(11)15/h1-8H,9H2,(H2,23,25)(H2,24,27)
InChIKeySGQIOYJLPBMTHP-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.06
Rot. Bonds3

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

1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 174511378) has the molecular formula C18H14F4N4O and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID174511378
Molecular FormulaC18H14F4N4O
Molecular Weight378.33 g/mol
Exact Mass378.11
IUPAC Name1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cccc2cnc(N)cc12
InChIInChI=1S/C18H14F4N4O/c19-14-6-10(4-5-13(14)18(20,21)22)9-26(17(24)27)15-3-1-2-11-8-25-16(23)7-12(11)15/h1-8H,9H2,(H2,23,25)(H2,24,27)
InChIKeySGQIOYJLPBMTHP-UHFFFAOYSA-N
XLogP4.06
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea (CID 174511378) is 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea is NC(=O)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cccc2cnc(N)cc12.
What is the InChIKey of 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is SGQIOYJLPBMTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O/c19-14-6-10(4-5-13(14)18(20,21)22)9-26(17(24)27)15-3-1-2-11-8-25-16(23)7-12(11)15/h1-8H,9H2,(H2,23,25)(H2,24,27).
What are the key properties of 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea?
1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 378.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 174511378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).