N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C27H25FN4O3 — CID 55810863

IUPACN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESN#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C27H25FN4O3/c28-24-5-3-4-22(16-24)19-31(18-21-10-8-20(17-29)9-11-21)27(33)23-12-14-30(15-13-23)25-6-1-2-7-26(25)32(34)35/h1-11,16,23H,12-15,18-19H2
InChIKeyTWGNDPGSRARNTR-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.05
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 55810863) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID55810863
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESN#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C27H25FN4O3/c28-24-5-3-4-22(16-24)19-31(18-21-10-8-20(17-29)9-11-21)27(33)23-12-14-30(15-13-23)25-6-1-2-7-26(25)32(34)35/h1-11,16,23H,12-15,18-19H2
InChIKeyTWGNDPGSRARNTR-UHFFFAOYSA-N
XLogP5.05
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 55810863) is N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is TWGNDPGSRARNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c28-24-5-3-4-22(16-24)19-31(18-21-10-8-20(17-29)9-11-21)27(33)23-12-14-30(15-13-23)25-6-1-2-7-26(25)32(34)35/h1-11,16,23H,12-15,18-19H2.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 55810863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).