N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C18H16ClF3N4O3 — CID 3657159

IUPACN-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16ClF3N4O3/c19-13-2-1-3-14(11-13)23-17(27)25-8-6-24(7-9-25)15-5-4-12(18(20,21)22)10-16(15)26(28)29/h1-5,10-11H,6-9H2,(H,23,27)
InChIKeyBJPFFERUYLKRCO-UHFFFAOYSA-N
MW428.80 g/mol
LogP4.62
Rot. Bonds3

About N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 3657159) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID3657159
Molecular FormulaC18H16ClF3N4O3
Molecular Weight428.80 g/mol
Exact Mass428.09
IUPAC NameN-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16ClF3N4O3/c19-13-2-1-3-14(11-13)23-17(27)25-8-6-24(7-9-25)15-5-4-12(18(20,21)22)10-16(15)26(28)29/h1-5,10-11H,6-9H2,(H,23,27)
InChIKeyBJPFFERUYLKRCO-UHFFFAOYSA-N
XLogP4.62
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 3657159) is N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is BJPFFERUYLKRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c19-13-2-1-3-14(11-13)23-17(27)25-8-6-24(7-9-25)15-5-4-12(18(20,21)22)10-16(15)26(28)29/h1-5,10-11H,6-9H2,(H,23,27).
What are the key properties of N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 428.80 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3657159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).