N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide

C28H28FN3O5 — CID 19689834

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
SMILESCOC1=CC=C(C=C1)N(CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)F)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChIInChI=1S/C28H28FN3O5/c1-37-26-12-10-24(11-13-26)31(28(34)22-4-8-25(9-5-22)32(35)36)19-18-30-16-14-21(15-17-30)27(33)20-2-6-23(29)7-3-20/h2-13,21H,14-19H2,1H3
InChIKeyZHXRGYQTLZPFOU-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.70
Rot. Bonds8

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide (PubChem CID 19689834) has the molecular formula C28H28FN3O5 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
PubChem CID19689834
Molecular FormulaC28H28FN3O5
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
SMILESCOC1=CC=C(C=C1)N(CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)F)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChIInChI=1S/C28H28FN3O5/c1-37-26-12-10-24(11-13-26)31(28(34)22-4-8-25(9-5-22)32(35)36)19-18-30-16-14-21(15-17-30)27(33)20-2-6-23(29)7-3-20/h2-13,21H,14-19H2,1H3
InChIKeyZHXRGYQTLZPFOU-UHFFFAOYSA-N
XLogP4.70
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity760

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide (CID 19689834) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide is COC1=CC=C(C=C1)N(CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)F)C(=O)C4=CC=C(C=C4)[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?
The InChIKey is ZHXRGYQTLZPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-37-26-12-10-24(11-13-26)31(28(34)22-4-8-25(9-5-22)32(35)36)19-18-30-16-14-21(15-17-30)27(33)20-2-6-23(29)7-3-20/h2-13,21H,14-19H2,1H3.
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide has a molecular weight of 505.50 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide is sourced from PubChem (CID 19689834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).