3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile

C21H18ClF4N5O2 — CID 2766896

IUPAC3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile
SMILESN#CC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H18ClF4N5O2/c22-18-9-16(21(24,25)26)12-28-20(18)31-7-5-30(6-8-31)19(32)13-33-29-11-15(10-27)14-1-3-17(23)4-2-14/h1-4,9,11-12,15H,5-8,13H2
InChIKeyHJAQOGCFBKODNR-UHFFFAOYSA-N
MW483.85 g/mol
LogP3.85
Rot. Bonds6

About 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile

3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile (PubChem CID 2766896) has the molecular formula C21H18ClF4N5O2 and a molecular weight of 483.85 g/mol. Its IUPAC name is 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile
PubChem CID2766896
Molecular FormulaC21H18ClF4N5O2
Molecular Weight483.85 g/mol
Exact Mass483.11
IUPAC Name3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile
SMILESN#CC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H18ClF4N5O2/c22-18-9-16(21(24,25)26)12-28-20(18)31-7-5-30(6-8-31)19(32)13-33-29-11-15(10-27)14-1-3-17(23)4-2-14/h1-4,9,11-12,15H,5-8,13H2
InChIKeyHJAQOGCFBKODNR-UHFFFAOYSA-N
XLogP3.85
TPSA81.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile?
The IUPAC name of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile (CID 2766896) is 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile?
The canonical SMILES for 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile is N#CC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile?
The InChIKey is HJAQOGCFBKODNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O2/c22-18-9-16(21(24,25)26)12-28-20(18)31-7-5-30(6-8-31)19(32)13-33-29-11-15(10-27)14-1-3-17(23)4-2-14/h1-4,9,11-12,15H,5-8,13H2.
What are the key properties of 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile?
3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile has a molecular weight of 483.85 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]imino-2-(4-fluorophenyl)propanenitrile is sourced from PubChem (CID 2766896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).