1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C15H16F3N3O2 — CID 2815628

IUPAC1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C15H16F3N3O2/c1-10-3-6-12(21(10)2)9-19-14(22)20-11-4-7-13(8-5-11)23-15(16,17)18/h3-8H,9H2,1-2H3,(H2,19,20,22)
InChIKeyYSVSEQZDPUQCGF-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.55
Rot. Bonds4

About 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2815628) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2815628
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C
InChIInChI=1S/C15H16F3N3O2/c1-10-3-6-12(21(10)2)9-19-14(22)20-11-4-7-13(8-5-11)23-15(16,17)18/h3-8H,9H2,1-2H3,(H2,19,20,22)
InChIKeyYSVSEQZDPUQCGF-UHFFFAOYSA-N
XLogP3.55
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2815628) is 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C.
What is the InChIKey of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YSVSEQZDPUQCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-10-3-6-12(21(10)2)9-19-14(22)20-11-4-7-13(8-5-11)23-15(16,17)18/h3-8H,9H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 327.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2815628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).