N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide

C22H18F4N4O3 — CID 89476910

IUPACN-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide
SMILESO=C1CCC(C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1
InChIInChI=1S/C22H18F4N4O3/c23-16-6-1-2-7-17(16)30-18(13-4-3-5-15(10-13)33-22(24,25)26)11-19(29-30)28-21(32)14-8-9-20(31)27-12-14/h1-7,10-11,14H,8-9,12H2,(H,27,31)(H,28,29,32)
InChIKeyITGBPNBYHMIEKC-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.04
Rot. Bonds5

About N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide

N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide (PubChem CID 89476910) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide
PubChem CID89476910
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC NameN-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide
SMILESO=C1CCC(C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1
InChIInChI=1S/C22H18F4N4O3/c23-16-6-1-2-7-17(16)30-18(13-4-3-5-15(10-13)33-22(24,25)26)11-19(29-30)28-21(32)14-8-9-20(31)27-12-14/h1-7,10-11,14H,8-9,12H2,(H,27,31)(H,28,29,32)
InChIKeyITGBPNBYHMIEKC-UHFFFAOYSA-N
XLogP4.04
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide (CID 89476910) is N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide is O=C1CCC(C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1.
What is the InChIKey of N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide?
The InChIKey is ITGBPNBYHMIEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c23-16-6-1-2-7-17(16)30-18(13-4-3-5-15(10-13)33-22(24,25)26)11-19(29-30)28-21(32)14-8-9-20(31)27-12-14/h1-7,10-11,14H,8-9,12H2,(H,27,31)(H,28,29,32).
What are the key properties of N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide?
N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 89476910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).