1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea

C20H14F3N5O — CID 122504461

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
SMILESN#Cc1ccc(NC(=O)NCC2c3ccccc3-c3cncn32)cc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)16-7-13(6-5-12(16)8-24)27-19(29)26-10-18-15-4-2-1-3-14(15)17-9-25-11-28(17)18/h1-7,9,11,18H,10H2,(H2,26,27,29)
InChIKeyVFLPDZHIDFZFMQ-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.17
Rot. Bonds3

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea (PubChem CID 122504461) has the molecular formula C20H14F3N5O and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
PubChem CID122504461
Molecular FormulaC20H14F3N5O
Molecular Weight397.36 g/mol
Exact Mass397.12
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea
SMILESN#Cc1ccc(NC(=O)NCC2c3ccccc3-c3cncn32)cc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)16-7-13(6-5-12(16)8-24)27-19(29)26-10-18-15-4-2-1-3-14(15)17-9-25-11-28(17)18/h1-7,9,11,18H,10H2,(H2,26,27,29)
InChIKeyVFLPDZHIDFZFMQ-UHFFFAOYSA-N
XLogP4.17
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea (CID 122504461) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea is N#Cc1ccc(NC(=O)NCC2c3ccccc3-c3cncn32)cc1C(F)(F)F.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
The InChIKey is VFLPDZHIDFZFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O/c21-20(22,23)16-7-13(6-5-12(16)8-24)27-19(29)26-10-18-15-4-2-1-3-14(15)17-9-25-11-28(17)18/h1-7,9,11,18H,10H2,(H2,26,27,29).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea has a molecular weight of 397.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)urea is sourced from PubChem (CID 122504461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).