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

C18H15Cl2F3N4O3 — CID 5156520

IUPACN-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H15Cl2F3N4O3/c19-13-3-2-12(10-14(13)20)24-17(28)26-7-5-25(6-8-26)15-4-1-11(18(21,22)23)9-16(15)27(29)30/h1-4,9-10H,5-8H2,(H,24,28)
InChIKeyUNJVJUGLGVWZNM-UHFFFAOYSA-N
MW463.24 g/mol
LogP5.27
Rot. Bonds3

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

N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 5156520) has the molecular formula C18H15Cl2F3N4O3 and a molecular weight of 463.24 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID5156520
Molecular FormulaC18H15Cl2F3N4O3
Molecular Weight463.24 g/mol
Exact Mass462.05
IUPAC NameN-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H15Cl2F3N4O3/c19-13-3-2-12(10-14(13)20)24-17(28)26-7-5-25(6-8-26)15-4-1-11(18(21,22)23)9-16(15)27(29)30/h1-4,9-10H,5-8H2,(H,24,28)
InChIKeyUNJVJUGLGVWZNM-UHFFFAOYSA-N
XLogP5.27
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.24
LogP ≤ 55.27
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-chlorophenyl)-N'-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)thiourea
CID 2884570
4-(3,4-dichlorophenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 3444958
2-[3-(3,4-Dichloro-phenyl)-1-(4-nitro-benzyl)-ureido]-N-hydroxy-acetamide
CID 10501862
N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44535905
N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44535909
Urea, N'-(3,4-dichlorophenyl)-N-methoxy-N-methyl-, mixt. with 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine
CID 165705
N-(4-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 2795947
N-(3,4-dichlorophenyl)-N'-{2-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl}thiourea
CID 2803877
1-(4-Chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 4838566
4-(2,3-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 162643720
4-(2,3-dichlorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 162655843
N-(4-chloro-2-nitrophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 306294

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 5156520) is N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is UNJVJUGLGVWZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O3/c19-13-3-2-12(10-14(13)20)24-17(28)26-7-5-25(6-8-26)15-4-1-11(18(21,22)23)9-16(15)27(29)30/h1-4,9-10H,5-8H2,(H,24,28).
What are the key properties of N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 463.24 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 5156520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).