N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

C17H16F2N4O3 — CID 2955750

IUPACN-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16F2N4O3/c18-12-1-6-16(15(19)11-12)20-17(24)22-9-7-21(8-10-22)13-2-4-14(5-3-13)23(25)26/h1-6,11H,7-10H2,(H,20,24)
InChIKeyXJESDGWHZKINDF-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.23
Rot. Bonds3

About N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 2955750) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID2955750
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC NameN-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16F2N4O3/c18-12-1-6-16(15(19)11-12)20-17(24)22-9-7-21(8-10-22)13-2-4-14(5-3-13)23(25)26/h1-6,11H,7-10H2,(H,20,24)
InChIKeyXJESDGWHZKINDF-UHFFFAOYSA-N
XLogP3.23
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
4-(4-tert-butylphenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113112680
4-[3,5-bis(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 42705399
4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2958060
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3839304
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053
N-(2,5-difluorophenyl)-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 17026707
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 2955750) is N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is XJESDGWHZKINDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c18-12-1-6-16(15(19)11-12)20-17(24)22-9-7-21(8-10-22)13-2-4-14(5-3-13)23(25)26/h1-6,11H,7-10H2,(H,20,24).
What are the key properties of N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 362.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 2955750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).