N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide

C21H23FN4O4 — CID 33010352

IUPACN-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O4/c1-24(2)19-8-7-17(26(29)30)13-18(19)21(28)25-11-9-16(10-12-25)23-20(27)14-3-5-15(22)6-4-14/h3-8,13,16H,9-12H2,1-2H3,(H,23,27)
InChIKeyRREYFQKARNBCAB-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.83
Rot. Bonds5

About N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 33010352) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide
PubChem CID33010352
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC NameN-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN4O4/c1-24(2)19-8-7-17(26(29)30)13-18(19)21(28)25-11-9-16(10-12-25)23-20(27)14-3-5-15(22)6-4-14/h3-8,13,16H,9-12H2,1-2H3,(H,23,27)
InChIKeyRREYFQKARNBCAB-UHFFFAOYSA-N
XLogP2.83
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 78767627
4-fluoro-N-[1-[4-(methylamino)-3-nitrobenzoyl]piperidin-4-yl]benzamide
CID 32507530
N-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-4-fluorobenzamide
CID 32508392
[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 31828722
N-cyclopropyl-2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]benzamide
CID 42747482
4-fluoro-N-[1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]benzamide
CID 32507439
N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
CID 55688878
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide
CID 55518296
N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide
CID 31715013
4-[(4-fluorobenzoyl)amino]-N-methylpiperidine-1-carboxamide
CID 47162435
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 9272802
N-(1-chloropiperidin-4-yl)-4-fluorobenzamide
CID 89224691

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide (CID 33010352) is N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide?
The InChIKey is RREYFQKARNBCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-24(2)19-8-7-17(26(29)30)13-18(19)21(28)25-11-9-16(10-12-25)23-20(27)14-3-5-15(22)6-4-14/h3-8,13,16H,9-12H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide?
N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 414.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 33010352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).