N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

C29H29FN4O4 — CID 6255695

About N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 6255695) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
• PubChem CID: 6255695
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
• SMILES: CC1CCN(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2C(=O)NCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H29FN4O4/c1-20-14-16-33(17-15-20)27-12-9-24(18-26(27)29(36)31-19-22-2-7-23(30)8-3-22)32-28(35)13-6-21-4-10-25(11-5-21)34(37)38/h2-13,18,20H,14-17,19H2,1H3,(H,31,36)(H,32,35)/b13-6+
• InChIKey: GBHYEKZPICGKAP-AWNIVKPZSA-N
• XLogP: 5.55
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 6255695) is N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is CC1CCN(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2C(=O)NCc2ccc(F)cc2)CC1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?

The InChIKey is GBHYEKZPICGKAP-AWNIVKPZSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-20-14-16-33(17-15-20)27-12-9-24(18-26(27)29(36)31-19-22-2-7-23(30)8-3-22)32-28(35)13-6-21-4-10-25(11-5-21)34(37)38/h2-13,18,20H,14-17,19H2,1H3,(H,31,36)(H,32,35)/b13-6+.

What are the key properties of N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?

N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 516.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 6255695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).