4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide

C18H16ClFN4O4 — CID 37443463

IUPAC4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C18H16ClFN4O4/c19-16-11-14(24(27)28)5-6-15(16)17(25)22-7-9-23(10-8-22)18(26)21-13-3-1-12(20)2-4-13/h1-6,11H,7-10H2,(H,21,26)
InChIKeyRLBNJZBVKVZPLY-UHFFFAOYSA-N
MW406.80 g/mol
LogP3.38
Rot. Bonds3

About 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide

4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 37443463) has the molecular formula C18H16ClFN4O4 and a molecular weight of 406.80 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID37443463
Molecular FormulaC18H16ClFN4O4
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C18H16ClFN4O4/c19-16-11-14(24(27)28)5-6-15(16)17(25)22-7-9-23(10-8-22)18(26)21-13-3-1-12(20)2-4-13/h1-6,11H,7-10H2,(H,21,26)
InChIKeyRLBNJZBVKVZPLY-UHFFFAOYSA-N
XLogP3.38
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 37444746
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 34342853
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 37443463) is 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is RLBNJZBVKVZPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O4/c19-16-11-14(24(27)28)5-6-15(16)17(25)22-7-9-23(10-8-22)18(26)21-13-3-1-12(20)2-4-13/h1-6,11H,7-10H2,(H,21,26).
What are the key properties of 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 406.80 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 37443463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).