N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide

C23H24FN3O4 — CID 55779276

IUPACN-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(C(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H24FN3O4/c24-20-7-3-1-5-17(20)11-14-25-23(29)19-12-15-26(16-13-19)22(28)10-9-18-6-2-4-8-21(18)27(30)31/h1-10,19H,11-16H2,(H,25,29)
InChIKeyMQPKYTZGPWCBMG-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.34
Rot. Bonds7

About N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide

N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 55779276) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide
PubChem CID55779276
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1F)C1CCN(C(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H24FN3O4/c24-20-7-3-1-5-17(20)11-14-25-23(29)19-12-15-26(16-13-19)22(28)10-9-18-6-2-4-8-21(18)27(30)31/h1-10,19H,11-16H2,(H,25,29)
InChIKeyMQPKYTZGPWCBMG-UHFFFAOYSA-N
XLogP3.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
N-[2-(2-fluorophenyl)ethyl]-1-(3-nitrobenzoyl)piperidine-4-carboxamide
CID 55779155
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55848788
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
N-[2-(2-fluorophenyl)ethyl]-1-[2-[(3-nitrobenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 55848032
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
1-(2,2-dimethylpropanoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 51181932
1-N-cyclopropyl-4-N-[2-(2-fluorophenyl)ethyl]piperidine-1,4-dicarboxamide
CID 113004650
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
1-(5-chloro-2-fluorobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779052
N-[2-(2-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145613

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide (CID 55779276) is N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide is O=C(NCCc1ccccc1F)C1CCN(C(=O)C=Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is MQPKYTZGPWCBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-20-7-3-1-5-17(20)11-14-25-23(29)19-12-15-26(16-13-19)22(28)10-9-18-6-2-4-8-21(18)27(30)31/h1-10,19H,11-16H2,(H,25,29).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-1-[3-(2-nitrophenyl)prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55779276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).