N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide

C19H18ClF3N4O3 — CID 2766891

IUPACN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide
SMILESO=C(NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C19H18ClF3N4O3/c20-15-10-14(19(21,22)23)11-24-17(15)27-8-6-26(7-9-27)16(28)12-30-25-18(29)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,29)
InChIKeyWQUHPBSJWBXCMA-UHFFFAOYSA-N
MW442.83 g/mol
LogP2.76
Rot. Bonds5

About N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide

N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide (PubChem CID 2766891) has the molecular formula C19H18ClF3N4O3 and a molecular weight of 442.83 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide
PubChem CID2766891
Molecular FormulaC19H18ClF3N4O3
Molecular Weight442.83 g/mol
Exact Mass442.10
IUPAC NameN-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide
SMILESO=C(NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C19H18ClF3N4O3/c20-15-10-14(19(21,22)23)11-24-17(15)27-8-6-26(7-9-27)16(28)12-30-25-18(29)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,29)
InChIKeyWQUHPBSJWBXCMA-UHFFFAOYSA-N
XLogP2.76
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide?
The IUPAC name of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide (CID 2766891) is N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide is O=C(NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1.
What is the InChIKey of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide?
The InChIKey is WQUHPBSJWBXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3/c20-15-10-14(19(21,22)23)11-24-17(15)27-8-6-26(7-9-27)16(28)12-30-25-18(29)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,29).
What are the key properties of N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide?
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide has a molecular weight of 442.83 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 2766891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).