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

C28H28FN3O5 — CID 19689960

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide
SMILESCOc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C28H28FN3O5/c1-37-26-4-2-3-25(19-26)31(28(34)22-7-11-24(12-8-22)32(35)36)18-17-30-15-13-21(14-16-30)27(33)20-5-9-23(29)10-6-20/h2-12,19,21H,13-18H2,1H3
InChIKeyIXVZAESKGBXWFR-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.98
Rot. Bonds9

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

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide (PubChem CID 19689960) 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)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide
PubChem CID19689960
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide
SMILESCOc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C28H28FN3O5/c1-37-26-4-2-3-25(19-26)31(28(34)22-7-11-24(12-8-22)32(35)36)18-17-30-15-13-21(14-16-30)27(33)20-5-9-23(29)10-6-20/h2-12,19,21H,13-18H2,1H3
InChIKeyIXVZAESKGBXWFR-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'}

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Related Compounds

4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 16194189
N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
CID 829367
N-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 2942448
N-(3-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 2942630
N-(3-methoxyphenyl)-3-nitro-4-(piperidin-1-yl)benzamide
CID 2943002
N-(3-methoxyphenyl)-3-nitro-4-(pyrrolidin-1-yl)benzamide
CID 2943253
N-(3-methoxyphenyl)-4-(morpholin-4-yl)-3-nitrobenzamide
CID 2943709
N-(3-methoxyphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16193792
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 25175134
4-(isopropylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 25175299
N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
CID 25175300
4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 25175301

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide (CID 19689960) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide is COc1cccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide?
The InChIKey is IXVZAESKGBXWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-37-26-4-2-3-25(19-26)31(28(34)22-7-11-24(12-8-22)32(35)36)18-17-30-15-13-21(14-16-30)27(33)20-5-9-23(29)10-6-20/h2-12,19,21H,13-18H2,1H3.
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-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)-4-nitrobenzamide is sourced from PubChem (CID 19689960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).