3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

C20H22F3N5O3 — CID 55447654

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)15-4-5-17(18(13-15)28(30)31)25-8-6-19(29)27-11-9-26(10-12-27)14-16-3-1-2-7-24-16/h1-5,7,13,25H,6,8-12,14H2
InChIKeyOLBXJDSVIGXNQI-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.15
Rot. Bonds7

About 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 55447654) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID55447654
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H22F3N5O3/c21-20(22,23)15-4-5-17(18(13-15)28(30)31)25-8-6-19(29)27-11-9-26(10-12-27)14-16-3-1-2-7-24-16/h1-5,7,13,25H,6,8-12,14H2
InChIKeyOLBXJDSVIGXNQI-UHFFFAOYSA-N
XLogP3.15
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.15
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

1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359516
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55433307
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 55447654) is 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is OLBXJDSVIGXNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c21-20(22,23)15-4-5-17(18(13-15)28(30)31)25-8-6-19(29)27-11-9-26(10-12-27)14-16-3-1-2-7-24-16/h1-5,7,13,25H,6,8-12,14H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 437.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55447654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).