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

C15H18F3N3O3S — CID 113109677

IUPAC4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H18F3N3O3S/c16-11-1-2-12(14(18)13(11)17)19-15(22)21-6-4-20(5-7-21)10-3-8-25(23,24)9-10/h1-2,10H,3-9H2,(H,19,22)
InChIKeyFZHONSHQNTUMFV-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.44
Rot. Bonds2

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

4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 113109677) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
PubChem CID113109677
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H18F3N3O3S/c16-11-1-2-12(14(18)13(11)17)19-15(22)21-6-4-20(5-7-21)10-3-8-25(23,24)9-10/h1-2,10H,3-9H2,(H,19,22)
InChIKeyFZHONSHQNTUMFV-UHFFFAOYSA-N
XLogP1.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
4-(1,1-dioxothiolan-3-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 24616441
ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
CID 113109673
N-(4-acetylphenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109653
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663
3,5-dimethyl-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 108892509
3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
CID 111442897
N-cycloheptyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109610
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271
4-cyclopentyl-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 17185083

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (CID 113109677) is 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)c(F)c1F)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is FZHONSHQNTUMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c16-11-1-2-12(14(18)13(11)17)19-15(22)21-6-4-20(5-7-21)10-3-8-25(23,24)9-10/h1-2,10H,3-9H2,(H,19,22).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 377.39 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).