N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

C18H18F3N3O — CID 113106639

IUPACN-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H18F3N3O/c19-14-6-7-15(17(21)16(14)20)23-8-10-24(11-9-23)18(25)22-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,22,25)
InChIKeyZSKHMMUMGOMOAS-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.14
Rot. Bonds3

About N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 113106639) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
PubChem CID113106639
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC NameN-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H18F3N3O/c19-14-6-7-15(17(21)16(14)20)23-8-10-24(11-9-23)18(25)22-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,22,25)
InChIKeyZSKHMMUMGOMOAS-UHFFFAOYSA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
N-benzyl-4-(2,5-dichlorophenyl)piperazine-1-carboxamide
CID 113106629
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
CID 113106604
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
N-[2-(dimethylamino)ethyl]-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113105892
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
N-(2-tert-butylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113112648
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
N-benzylazonane-1-carboxamide
CID 130689649
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (CID 113106639) is N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is O=C(NCc1ccccc1)N1CCN(c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is ZSKHMMUMGOMOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-14-6-7-15(17(21)16(14)20)23-8-10-24(11-9-23)18(25)22-12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,22,25).
What are the key properties of N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 349.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113106639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).