N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C21H22F2N4O4 — CID 55502070

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCNC(=O)C(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N4O4/c1-24-21(29)19(14-6-7-15(22)16(23)12-14)25-20(28)13-8-10-26(11-9-13)17-4-2-3-5-18(17)27(30)31/h2-7,12-13,19H,8-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyZSYALARQDMSQHW-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.69
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 55502070) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID55502070
Molecular FormulaC21H22F2N4O4
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCNC(=O)C(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N4O4/c1-24-21(29)19(14-6-7-15(22)16(23)12-14)25-20(28)13-8-10-26(11-9-13)17-4-2-3-5-18(17)27(30)31/h2-7,12-13,19H,8-11H2,1H3,(H,24,29)(H,25,28)
InChIKeyZSYALARQDMSQHW-UHFFFAOYSA-N
XLogP2.69
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719602
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
CID 27700758
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
1-(2-nitrophenyl)-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 26358381
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 42928873
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55722368

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 55502070) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CNC(=O)C(NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is ZSYALARQDMSQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-24-21(29)19(14-6-7-15(22)16(23)12-14)25-20(28)13-8-10-26(11-9-13)17-4-2-3-5-18(17)27(30)31/h2-7,12-13,19H,8-11H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 432.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 55502070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).