3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate

C27H35F3N4O7 — CID 67268890

IUPAC3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN1CCOCC1)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H34N4O5.C2HF3O2/c1-2-20(30)9-4-3-5-10-21(27-23(31)17-29-11-13-34-14-12-29)24-26-16-22(28-24)18-7-6-8-19(15-18)25(32)33;3-2(4,5)1(6)7/h6-8,15-16,21H,2-5,9-14,17H2,1H3,(H,26,28)(H,27,31)(H,32,33);(H,6,7)/t21-;/m0./s1
InChIKeyAAKPESOZIRDTAV-BOXHHOBZSA-N
MW584.59 g/mol
LogP1.91
Rot. Bonds13

About 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate

3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 67268890) has the molecular formula C27H35F3N4O7 and a molecular weight of 584.59 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
PubChem CID67268890
Molecular FormulaC27H35F3N4O7
Molecular Weight584.59 g/mol
Exact Mass584.25
IUPAC Name3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN1CCOCC1)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H34N4O5.C2HF3O2/c1-2-20(30)9-4-3-5-10-21(27-23(31)17-29-11-13-34-14-12-29)24-26-16-22(28-24)18-7-6-8-19(15-18)25(32)33;3-2(4,5)1(6)7/h6-8,15-16,21H,2-5,9-14,17H2,1H3,(H,26,28)(H,27,31)(H,32,33);(H,6,7)/t21-;/m0./s1
InChIKeyAAKPESOZIRDTAV-BOXHHOBZSA-N
XLogP1.91
TPSA166.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid
CID 118720987
ethyl 2-[3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
CID 118720991
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 118720995
3-(2-methyl-1H-imidazol-4-yl)benzoic acid
CID 56714271
3-(2-{1-[3-(Biphenyl-4-yl)propanoyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)benzoic acid
CID 52949696
4-[[(3R)-3-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid
CID 56775884
4-[[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid
CID 56775986
3-[5-Amino-6-(2-methoxyethylamino)pyrazin-2-yl]benzoic acid
CID 72190756
methyl 3-[(8S)-7-[(2S,3S)-2-amino-3-methylpentanoyl]-8-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]benzoate
CID 172442878
3-[(8S)-7-[(2S,3S)-2-amino-3-methylpentanoyl]-8-(cyclohexylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]benzoic acid
CID 172470084
N-[2-[(2S)-4-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11433488

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate (CID 67268890) is 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)CN1CCOCC1)c1[nH]c(-c2cccc(C(=O)O)c2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
The InChIKey is AAKPESOZIRDTAV-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H34N4O5.C2HF3O2/c1-2-20(30)9-4-3-5-10-21(27-23(31)17-29-11-13-34-14-12-29)24-26-16-22(28-24)18-7-6-8-19(15-18)25(32)33;3-2(4,5)1(6)7/h6-8,15-16,21H,2-5,9-14,17H2,1H3,(H,26,28)(H,27,31)(H,32,33);(H,6,7)/t21-;/m0./s1.
What are the key properties of 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate?
3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 584.59 g/mol, XLogP of 1.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[(2-morpholin-4-ylacetyl)amino]-7-oxononyl]-1H-imidazol-3-ium-5-yl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).