N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide

C18H18F2N4O2 — CID 91022778

IUPACN-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
SMILESNc1ccc(NC(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C18H18F2N4O2/c19-12-1-6-16(20)15(11-12)17(25)23-7-9-24(10-8-23)18(26)22-14-4-2-13(21)3-5-14/h1-6,11H,7-10,21H2,(H,22,26)
InChIKeyXBVHVBMCYDYGHP-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.54
Rot. Bonds2

About N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide

N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide (PubChem CID 91022778) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
PubChem CID91022778
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC NameN-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
SMILESNc1ccc(NC(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C18H18F2N4O2/c19-12-1-6-16(20)15(11-12)17(25)23-7-9-24(10-8-23)18(26)22-14-4-2-13(21)3-5-14/h1-6,11H,7-10,21H2,(H,22,26)
InChIKeyXBVHVBMCYDYGHP-UHFFFAOYSA-N
XLogP2.54
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430
4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813489
2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336111
[4-(5-amino-2-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 61107768
1-(2,5-difluorobenzoyl)-N-phenylpiperidine-4-carboxamide
CID 46808218
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968
N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 62967404
2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011940
4-(2-amino-4-fluorobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 63110197

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide (CID 91022778) is N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide is Nc1ccc(NC(=O)N2CCN(C(=O)c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide?
The InChIKey is XBVHVBMCYDYGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c19-12-1-6-16(20)15(11-12)17(25)23-7-9-24(10-8-23)18(26)22-14-4-2-13(21)3-5-14/h1-6,11H,7-10,21H2,(H,22,26).
What are the key properties of N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide?
N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide has a molecular weight of 360.36 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide is sourced from PubChem (CID 91022778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).