N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

C17H18F4N4O2 — CID 72858235

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C17H18F4N4O2/c18-13-7-12(17(19,20)21)8-14(9-13)23-16(26)24-4-2-6-27-15(10-24)11-25-5-1-3-22-25/h1,3,5,7-9,15H,2,4,6,10-11H2,(H,23,26)
InChIKeyREWBIIIYOZYSGH-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.36
Rot. Bonds3

About N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 72858235) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID72858235
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C17H18F4N4O2/c18-13-7-12(17(19,20)21)8-14(9-13)23-16(26)24-4-2-6-27-15(10-24)11-25-5-1-3-22-25/h1,3,5,7-9,15H,2,4,6,10-11H2,(H,23,26)
InChIKeyREWBIIIYOZYSGH-UHFFFAOYSA-N
XLogP3.36
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 72858235) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCCOC(Cn2cccn2)C1.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is REWBIIIYOZYSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c18-13-7-12(17(19,20)21)8-14(9-13)23-16(26)24-4-2-6-27-15(10-24)11-25-5-1-3-22-25/h1,3,5,7-9,15H,2,4,6,10-11H2,(H,23,26).
What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 386.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 72858235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).