4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C18H17F3N4O3 — CID 2958060

IUPAC4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)15-3-1-2-4-16(15)22-17(26)24-11-9-23(10-12-24)13-5-7-14(8-6-13)25(27)28/h1-8H,9-12H2,(H,22,26)
InChIKeySOOOIUZVXZUUKF-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.97
Rot. Bonds3

About 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 2958060) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID2958060
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)15-3-1-2-4-16(15)22-17(26)24-11-9-23(10-12-24)13-5-7-14(8-6-13)25(27)28/h1-8H,9-12H2,(H,22,26)
InChIKeySOOOIUZVXZUUKF-UHFFFAOYSA-N
XLogP3.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.97
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-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3839304
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2955750
4-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114094
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
4-(6-piperidin-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122334838
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 171476486
4-(6-pyrrol-1-ylpyridazin-3-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122341773
(3R)-3-hydroxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78931972
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 2958060) is 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is SOOOIUZVXZUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)15-3-1-2-4-16(15)22-17(26)24-11-9-23(10-12-24)13-5-7-14(8-6-13)25(27)28/h1-8H,9-12H2,(H,22,26).
What are the key properties of 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 2958060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).