2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

C32H35F3N2O5 — CID 11238617

IUPAC2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(O)c(C(=O)O)c2)C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H35F3N2O5/c1-2-3-4-5-6-7-18-36-29(39)24-11-8-22(9-12-24)20-37(21-23-10-17-28(38)27(19-23)31(41)42)30(40)25-13-15-26(16-14-25)32(33,34)35/h8-17,19,38H,2-7,18,20-21H2,1H3,(H,36,39)(H,41,42)
InChIKeyONJDTUVILNQEGM-UHFFFAOYSA-N
MW584.64 g/mol
LogP7.04
Rot. Bonds14

About 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (PubChem CID 11238617) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
PubChem CID11238617
Molecular FormulaC32H35F3N2O5
Molecular Weight584.64 g/mol
Exact Mass584.25
IUPAC Name2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(O)c(C(=O)O)c2)C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H35F3N2O5/c1-2-3-4-5-6-7-18-36-29(39)24-11-8-22(9-12-24)20-37(21-23-10-17-28(38)27(19-23)31(41)42)30(40)25-13-15-26(16-14-25)32(33,34)35/h8-17,19,38H,2-7,18,20-21H2,1H3,(H,36,39)(H,41,42)
InChIKeyONJDTUVILNQEGM-UHFFFAOYSA-N
XLogP7.04
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (CID 11238617) is 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is CCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(O)c(C(=O)O)c2)C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is ONJDTUVILNQEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O5/c1-2-3-4-5-6-7-18-36-29(39)24-11-8-22(9-12-24)20-37(21-23-10-17-28(38)27(19-23)31(41)42)30(40)25-13-15-26(16-14-25)32(33,34)35/h8-17,19,38H,2-7,18,20-21H2,1H3,(H,36,39)(H,41,42).
What are the key properties of 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 584.64 g/mol, XLogP of 7.04, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[[4-(octylcarbamoyl)phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 11238617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).