3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

C24H27F3N4O3 — CID 94081226

IUPAC3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/C[C@@H]2CCCO2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H27F3N4O3/c25-24(26,27)18-5-2-7-20(15-18)30-9-11-31(12-10-30)23(28-16-21-8-3-13-34-21)29-19-6-1-4-17(14-19)22(32)33/h1-2,4-7,14-15,21H,3,8-13,16H2,(H,28,29)(H,32,33)/t21-/m0/s1
InChIKeyQZDBCUWHMLUAQQ-NRFANRHFSA-N
MW476.50 g/mol
LogP4.17
Rot. Bonds5

About 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 94081226) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID94081226
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/C[C@@H]2CCCO2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H27F3N4O3/c25-24(26,27)18-5-2-7-20(15-18)30-9-11-31(12-10-30)23(28-16-21-8-3-13-34-21)29-19-6-1-4-17(14-19)22(32)33/h1-2,4-7,14-15,21H,3,8-13,16H2,(H,28,29)(H,32,33)/t21-/m0/s1
InChIKeyQZDBCUWHMLUAQQ-NRFANRHFSA-N
XLogP4.17
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[N-(oxolan-2-ylmethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801072
3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50801073
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 94081246
3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800983
3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800934
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 46347784
3-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090482
3-fluoro-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090481
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347764
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060043

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 94081226) is 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is O=C(O)c1cccc(N/C(=N/C[C@@H]2CCCO2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is QZDBCUWHMLUAQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c25-24(26,27)18-5-2-7-20(15-18)30-9-11-31(12-10-30)23(28-16-21-8-3-13-34-21)29-19-6-1-4-17(14-19)22(32)33/h1-2,4-7,14-15,21H,3,8-13,16H2,(H,28,29)(H,32,33)/t21-/m0/s1.
What are the key properties of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 476.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 94081226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).