1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid

C19H27F4N3O3 — CID 154904433

IUPAC1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid
SMILESCN(CCN1CCCCCC1)C(=O)NCc1ccc(C(F)(F)F)cc1F.O=CO
InChIInChI=1S/C18H25F4N3O.CH2O2/c1-24(10-11-25-8-4-2-3-5-9-25)17(26)23-13-14-6-7-15(12-16(14)19)18(20,21)22;2-1-3/h6-7,12H,2-5,8-11,13H2,1H3,(H,23,26);1H,(H,2,3)
InChIKeyPUEGPIATSMBDBO-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.56
Rot. Bonds5

About 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid

1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid (PubChem CID 154904433) has the molecular formula C19H27F4N3O3 and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid
PubChem CID154904433
Molecular FormulaC19H27F4N3O3
Molecular Weight421.44 g/mol
Exact Mass421.20
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid
SMILESCN(CCN1CCCCCC1)C(=O)NCc1ccc(C(F)(F)F)cc1F.O=CO
InChIInChI=1S/C18H25F4N3O.CH2O2/c1-24(10-11-25-8-4-2-3-5-9-25)17(26)23-13-14-6-7-15(12-16(14)19)18(20,21)22;2-1-3/h6-7,12H,2-5,8-11,13H2,1H3,(H,23,26);1H,(H,2,3)
InChIKeyPUEGPIATSMBDBO-UHFFFAOYSA-N
XLogP3.56
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid (CID 154904433) is 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid is CN(CCN1CCCCCC1)C(=O)NCc1ccc(C(F)(F)F)cc1F.O=CO.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid?
The InChIKey is PUEGPIATSMBDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F4N3O.CH2O2/c1-24(10-11-25-8-4-2-3-5-9-25)17(26)23-13-14-6-7-15(12-16(14)19)18(20,21)22;2-1-3/h6-7,12H,2-5,8-11,13H2,1H3,(H,23,26);1H,(H,2,3).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid?
1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid has a molecular weight of 421.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid is sourced from PubChem (CID 154904433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).