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

C18H19FN4O3 — CID 24626867

IUPAC4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H19FN4O3/c19-17-7-2-1-4-14(17)13-21-8-10-22(11-9-21)18(24)20-15-5-3-6-16(12-15)23(25)26/h1-7,12H,8-11,13H2,(H,20,24)
InChIKeyNBSDZZIRUSJRRK-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.08
Rot. Bonds4

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

4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 24626867) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
PubChem CID24626867
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H19FN4O3/c19-17-7-2-1-4-14(17)13-21-8-10-22(11-9-21)18(24)20-15-5-3-6-16(12-15)23(25)26/h1-7,12H,8-11,13H2,(H,20,24)
InChIKeyNBSDZZIRUSJRRK-UHFFFAOYSA-N
XLogP3.08
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 69111066
4-[(4-ethoxyphenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27165112
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107431
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
4-[(2-fluorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 35766423
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
4-[(2-fluorophenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113107426
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide
CID 7470040
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
4-(3-hydroxybenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 51133275

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide (CID 24626867) is 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is NBSDZZIRUSJRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c19-17-7-2-1-4-14(17)13-21-8-10-22(11-9-21)18(24)20-15-5-3-6-16(12-15)23(25)26/h1-7,12H,8-11,13H2,(H,20,24).
What are the key properties of 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 358.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 24626867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).