3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide

C19H18F3N5O4 — CID 27809919

IUPAC3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)14-4-5-16(23-11-14)25-6-8-26(9-7-25)17(28)12-24-18(29)13-2-1-3-15(10-13)27(30)31/h1-5,10-11H,6-9,12H2,(H,24,29)
InChIKeyQKTHFONLOPGGIK-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.09
Rot. Bonds5

About 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide

3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 27809919) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
PubChem CID27809919
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Name3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)14-4-5-16(23-11-14)25-6-8-26(9-7-25)17(28)12-24-18(29)13-2-1-3-15(10-13)27(30)31/h1-5,10-11H,6-9,12H2,(H,24,29)
InChIKeyQKTHFONLOPGGIK-UHFFFAOYSA-N
XLogP2.09
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
3-methoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4877073
3,5-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 26661615
(E)-3-(3-nitrophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 26900180
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
3-nitro-N-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974769
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
3-nitro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423219
3-chloro-N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 27826541
2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
CID 29303701
2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 8504159
N-[2-oxo-2-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 90491551

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide (CID 27809919) is 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is QKTHFONLOPGGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c20-19(21,22)14-4-5-16(23-11-14)25-6-8-26(9-7-25)17(28)12-24-18(29)13-2-1-3-15(10-13)27(30)31/h1-5,10-11H,6-9,12H2,(H,24,29).
What are the key properties of 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 437.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 27809919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).