[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

C22H24FN3O5 — CID 43039309

IUPAC[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CC(C)CN(c2ccc(C(=O)OC(C(N)=O)c3ccc(F)cc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H24FN3O5/c1-13-9-14(2)12-25(11-13)18-8-5-16(10-19(18)26(29)30)22(28)31-20(21(24)27)15-3-6-17(23)7-4-15/h3-8,10,13-14,20H,9,11-12H2,1-2H3,(H2,24,27)
InChIKeyRSZWEFQHXNAOJJ-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.60
Rot. Bonds6

About [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 43039309) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID43039309
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CC(C)CN(c2ccc(C(=O)OC(C(N)=O)c3ccc(F)cc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H24FN3O5/c1-13-9-14(2)12-25(11-13)18-8-5-16(10-19(18)26(29)30)22(28)31-20(21(24)27)15-3-6-17(23)7-4-15/h3-8,10,13-14,20H,9,11-12H2,1-2H3,(H2,24,27)
InChIKeyRSZWEFQHXNAOJJ-UHFFFAOYSA-N
XLogP3.60
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.60
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

[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98700552
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98752248
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25349949
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 4070021
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 26861335
[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23768505
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753854

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (CID 43039309) is [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is CC1CC(C)CN(c2ccc(C(=O)OC(C(N)=O)c3ccc(F)cc3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is RSZWEFQHXNAOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-13-9-14(2)12-25(11-13)18-8-5-16(10-19(18)26(29)30)22(28)31-20(21(24)27)15-3-6-17(23)7-4-15/h3-8,10,13-14,20H,9,11-12H2,1-2H3,(H2,24,27).
What are the key properties of [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 429.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 43039309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).