1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea

C19H16F3N3O2 — CID 10452082

IUPAC1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)8-11-24-18(26)25-17-3-1-2-14-12-23-10-9-16(14)17/h1-7,9-10,12H,8,11H2,(H2,24,25,26)
InChIKeyYHSHJMCQJBIORT-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.50
Rot. Bonds5

About 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea

1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 10452082) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID10452082
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)8-11-24-18(26)25-17-3-1-2-14-12-23-10-9-16(14)17/h1-7,9-10,12H,8,11H2,(H2,24,25,26)
InChIKeyYHSHJMCQJBIORT-UHFFFAOYSA-N
XLogP4.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea (CID 10452082) is 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea is O=C(NCCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is YHSHJMCQJBIORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)8-11-24-18(26)25-17-3-1-2-14-12-23-10-9-16(14)17/h1-7,9-10,12H,8,11H2,(H2,24,25,26).
What are the key properties of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea?
1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 375.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 10452082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).