4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C27H32ClF3N4O6 — CID 146060002

IUPAC4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CC2CCCO2)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H31ClN4O4.C2HF3O2/c26-20-5-9-22(10-6-20)34-17-15-29-11-13-30(14-12-29)25(27-18-23-2-1-16-33-23)28-21-7-3-19(4-8-21)24(31)32;3-2(4,5)1(6)7/h3-10,23H,1-2,11-18H2,(H,27,28)(H,31,32);(H,6,7)
InChIKeyZIQGZYACKVUUMU-UHFFFAOYSA-N
MW601.02 g/mol
LogP4.32
Rot. Bonds8

About 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060002) has the molecular formula C27H32ClF3N4O6 and a molecular weight of 601.02 g/mol. Its IUPAC name is 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060002
Molecular FormulaC27H32ClF3N4O6
Molecular Weight601.02 g/mol
Exact Mass600.20
IUPAC Name4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CC2CCCO2)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H31ClN4O4.C2HF3O2/c26-20-5-9-22(10-6-20)34-17-15-29-11-13-30(14-12-29)25(27-18-23-2-1-16-33-23)28-21-7-3-19(4-8-21)24(31)32;3-2(4,5)1(6)7/h3-10,23H,1-2,11-18H2,(H,27,28)(H,31,32);(H,6,7)
InChIKeyZIQGZYACKVUUMU-UHFFFAOYSA-N
XLogP4.32
TPSA123.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.02
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347768
4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347764
3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060154
3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800983
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-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50801073
2-(4-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295205
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]acetamide
CID 110038093
4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060127
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
4-[2-(oxolan-2-ylmethoxy)ethoxy]benzoic acid
CID 43532303
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060002) is 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CC2CCCO2)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZIQGZYACKVUUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4.C2HF3O2/c26-20-5-9-22(10-6-20)34-17-15-29-11-13-30(14-12-29)25(27-18-23-2-1-16-33-23)28-21-7-3-19(4-8-21)24(31)32;3-2(4,5)1(6)7/h3-10,23H,1-2,11-18H2,(H,27,28)(H,31,32);(H,6,7).
What are the key properties of 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 601.02 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).