[2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C18H19F4N3O3 — CID 66928207

IUPAC[2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2cc(C(F)(F)F)ccc2F)cn1
InChIInChI=1S/C18H19F4N3O3/c1-12(26)4-2-3-7-25-10-15(9-23-25)24-17(27)28-11-13-8-14(18(20,21)22)5-6-16(13)19/h5-6,8-10H,2-4,7,11H2,1H3,(H,24,27)
InChIKeyLOROUHDRDHFJBX-UHFFFAOYSA-N
MW401.36 g/mol
LogP4.55
Rot. Bonds8

About [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

[2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928207) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928207
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name[2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2cc(C(F)(F)F)ccc2F)cn1
InChIInChI=1S/C18H19F4N3O3/c1-12(26)4-2-3-7-25-10-15(9-23-25)24-17(27)28-11-13-8-14(18(20,21)22)5-6-16(13)19/h5-6,8-10H,2-4,7,11H2,1H3,(H,24,27)
InChIKeyLOROUHDRDHFJBX-UHFFFAOYSA-N
XLogP4.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928207) is [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2cc(C(F)(F)F)ccc2F)cn1.
What is the InChIKey of [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is LOROUHDRDHFJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O3/c1-12(26)4-2-3-7-25-10-15(9-23-25)24-17(27)28-11-13-8-14(18(20,21)22)5-6-16(13)19/h5-6,8-10H,2-4,7,11H2,1H3,(H,24,27).
What are the key properties of [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
[2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 401.36 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(trifluoromethyl)phenyl]methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).