N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide

C28H28FN3O5 — CID 19689806

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C28H28FN3O5/c1-37-26-7-3-5-24(19-26)31(28(34)22-4-2-6-25(18-22)32(35)36)17-16-30-14-12-21(13-15-30)27(33)20-8-10-23(29)11-9-20/h2-11,18-19,21H,12-17H2,1H3
InChIKeyTXBDFKCOMXLWIK-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.98
Rot. Bonds9

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide (PubChem CID 19689806) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide
PubChem CID19689806
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C28H28FN3O5/c1-37-26-7-3-5-24(19-26)31(28(34)22-4-2-6-25(18-22)32(35)36)17-16-30-14-12-21(13-15-30)27(33)20-8-10-23(29)11-9-20/h2-11,18-19,21H,12-17H2,1H3
InChIKeyTXBDFKCOMXLWIK-UHFFFAOYSA-N
XLogP4.98
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide (CID 19689806) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide is COc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is TXBDFKCOMXLWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-37-26-7-3-5-24(19-26)31(28(34)22-4-2-6-25(18-22)32(35)36)17-16-30-14-12-21(13-15-30)27(33)20-8-10-23(29)11-9-20/h2-11,18-19,21H,12-17H2,1H3.
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 505.55 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 19689806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).