4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide

C26H26FN3O3 — CID 46048142

IUPAC4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C26H26FN3O3/c1-19-5-11-23(12-6-19)29(26(31)21-7-9-22(27)10-8-21)24-13-15-28(16-14-24)18-20-3-2-4-25(17-20)30(32)33/h2-12,17,24H,13-16,18H2,1H3
InChIKeyOSJUHSXQATVVBA-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.35
Rot. Bonds6

About 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide

4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 46048142) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
PubChem CID46048142
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
SMILESCc1ccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C26H26FN3O3/c1-19-5-11-23(12-6-19)29(26(31)21-7-9-22(27)10-8-21)24-13-15-28(16-14-24)18-20-3-2-4-25(17-20)30(32)33/h2-12,17,24H,13-16,18H2,1H3
InChIKeyOSJUHSXQATVVBA-UHFFFAOYSA-N
XLogP5.35
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
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

4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 42853358
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048214
4-fluoro-N-(4-fluorophenyl)-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46051946
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 42853363
N-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 46048008
N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide
CID 46048335
N-(4-ethylphenyl)-4-fluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 46052023
N-(3-fluoro-4-methylphenyl)-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46160593
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42853344
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
N-(4-fluorophenyl)-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 46047957
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzamide
CID 46054625

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide (CID 46048142) is 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide is Cc1ccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is OSJUHSXQATVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-19-5-11-23(12-6-19)29(26(31)21-7-9-22(27)10-8-21)24-13-15-28(16-14-24)18-20-3-2-4-25(17-20)30(32)33/h2-12,17,24H,13-16,18H2,1H3.
What are the key properties of 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide?
4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 46048142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).