4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid

C23H27F3N2O4 — CID 69248148

IUPAC4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid
SMILESCC(CCC(O)Cc1cccc(C(F)(F)F)c1)C(=O)N(N)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27F3N2O4/c1-15(5-10-20(29)14-17-3-2-4-19(13-17)23(24,25)26)21(30)28(27)12-11-16-6-8-18(9-7-16)22(31)32/h2-4,6-9,13,15,20,29H,5,10-12,14,27H2,1H3,(H,31,32)
InChIKeyJAYCPFKAMQIZSK-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.67
Rot. Bonds10

About 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid

4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid (PubChem CID 69248148) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid
PubChem CID69248148
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid
SMILESCC(CCC(O)Cc1cccc(C(F)(F)F)c1)C(=O)N(N)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27F3N2O4/c1-15(5-10-20(29)14-17-3-2-4-19(13-17)23(24,25)26)21(30)28(27)12-11-16-6-8-18(9-7-16)22(31)32/h2-4,6-9,13,15,20,29H,5,10-12,14,27H2,1H3,(H,31,32)
InChIKeyJAYCPFKAMQIZSK-UHFFFAOYSA-N
XLogP3.67
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]hydrazinyl]ethyl]benzoic acid
CID 69248143
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
1-[3-(trifluoromethyl)phenyl]heptan-2-ol
CID 65149247
1-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 62607876
3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119191026
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
2-(aminomethyl)-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 55034943
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111543235
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 79617375
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975

Frequently Asked Questions

What is the IUPAC name of 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid (CID 69248148) is 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid is CC(CCC(O)Cc1cccc(C(F)(F)F)c1)C(=O)N(N)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid?
The InChIKey is JAYCPFKAMQIZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-15(5-10-20(29)14-17-3-2-4-19(13-17)23(24,25)26)21(30)28(27)12-11-16-6-8-18(9-7-16)22(31)32/h2-4,6-9,13,15,20,29H,5,10-12,14,27H2,1H3,(H,31,32).
What are the key properties of 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid?
4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid has a molecular weight of 452.47 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[amino-[5-hydroxy-2-methyl-6-[3-(trifluoromethyl)phenyl]hexanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 69248148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).