4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone

C36H33F4N7O9 — CID 161351635

IUPAC4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone
SMILESO=C(Nc1ccc([N+](=O)[O-])c(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=C(c1cccc(F)c1)N1CCNCC1
InChIInChI=1S/C18H16F2N4O4.C11H13FN2O.C7H4FNO4/c19-13-3-1-2-12(10-13)17(25)22-6-8-23(9-7-22)18(26)21-14-4-5-16(24(27)28)15(20)11-14;12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-5,10-11H,6-9H2,(H,21,26);1-3,8,13H,4-7H2;1-3H,(H,10,11)
InChIKeyVNZRNXFOVNDVNW-UHFFFAOYSA-N
MW783.69 g/mol
LogP5.17
Rot. Bonds6

About 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone

4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone (PubChem CID 161351635) has the molecular formula C36H33F4N7O9 and a molecular weight of 783.69 g/mol. Its IUPAC name is 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone
PubChem CID161351635
Molecular FormulaC36H33F4N7O9
Molecular Weight783.69 g/mol
Exact Mass783.23
IUPAC Name4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone
SMILESO=C(Nc1ccc([N+](=O)[O-])c(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=C(c1cccc(F)c1)N1CCNCC1
InChIInChI=1S/C18H16F2N4O4.C11H13FN2O.C7H4FNO4/c19-13-3-1-2-12(10-13)17(25)22-6-8-23(9-7-22)18(26)21-14-4-5-16(24(27)28)15(20)11-14;12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-5,10-11H,6-9H2,(H,21,26);1-3,8,13H,4-7H2;1-3H,(H,10,11)
InChIKeyVNZRNXFOVNDVNW-UHFFFAOYSA-N
XLogP5.17
TPSA208.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.69
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
N-(3-fluoro-4-nitrophenyl)piperidine-1-carboxamide
CID 116657035
4-[2-fluoro-4-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxylic acid
CID 70850398
4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509810
4-(3-fluorobenzoyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)piperazine-1-carboxamide
CID 25094760
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312
4-(3-hydroxybenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 51133275
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone?
The IUPAC name of 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone (CID 161351635) is 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone?
The canonical SMILES for 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone is O=C(Nc1ccc([N+](=O)[O-])c(F)c1)N1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=C(c1cccc(F)c1)N1CCNCC1.
What is the InChIKey of 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone?
The InChIKey is VNZRNXFOVNDVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4.C11H13FN2O.C7H4FNO4/c19-13-3-1-2-12(10-13)17(25)22-6-8-23(9-7-22)18(26)21-14-4-5-16(24(27)28)15(20)11-14;12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14;8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-5,10-11H,6-9H2,(H,21,26);1-3,8,13H,4-7H2;1-3H,(H,10,11).
What are the key properties of 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone?
4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone has a molecular weight of 783.69 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 161351635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).