2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

C20H19F3N2O3 — CID 97318167

IUPAC2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)16-8-6-15(7-9-16)18-3-1-2-12-24(18)19(26)13-14-4-10-17(11-5-14)25(27)28/h4-11,18H,1-3,12-13H2/t18-/m1/s1
InChIKeyQQTVOWWHPVBJSR-GOSISDBHSA-N
MW392.38 g/mol
LogP4.91
Rot. Bonds4

About 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 97318167) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
PubChem CID97318167
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)16-8-6-15(7-9-16)18-3-1-2-12-24(18)19(26)13-14-4-10-17(11-5-14)25(27)28/h4-11,18H,1-3,12-13H2/t18-/m1/s1
InChIKeyQQTVOWWHPVBJSR-GOSISDBHSA-N
XLogP4.91
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
3-cyclopentylsulfonyl-1-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
CID 52525260
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 140707313
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (CID 97318167) is 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is QQTVOWWHPVBJSR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)16-8-6-15(7-9-16)18-3-1-2-12-24(18)19(26)13-14-4-10-17(11-5-14)25(27)28/h4-11,18H,1-3,12-13H2/t18-/m1/s1.
What are the key properties of 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 392.38 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 97318167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).