4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C23H25F3N6O3 — CID 54144263

IUPAC4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C23H25F3N6O3/c24-23(25,26)16-3-5-17(6-4-16)29-21(33)31-11-9-30(10-12-31)13-19-14-32(22(34)35-19)18-7-1-15(2-8-18)20(27)28/h1-8,19H,9-14H2,(H3,27,28)(H,29,33)
InChIKeyODGDQXGAMWUWAP-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.16
Rot. Bonds5

About 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 54144263) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID54144263
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C23H25F3N6O3/c24-23(25,26)16-3-5-17(6-4-16)29-21(33)31-11-9-30(10-12-31)13-19-14-32(22(34)35-19)18-7-1-15(2-8-18)20(27)28/h1-8,19H,9-14H2,(H3,27,28)(H,29,33)
InChIKeyODGDQXGAMWUWAP-UHFFFAOYSA-N
XLogP3.16
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 54144263) is 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ODGDQXGAMWUWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c24-23(25,26)16-3-5-17(6-4-16)29-21(33)31-11-9-30(10-12-31)13-19-14-32(22(34)35-19)18-7-1-15(2-8-18)20(27)28/h1-8,19H,9-14H2,(H3,27,28)(H,29,33).
What are the key properties of 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 54144263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).