4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C34H33F3N2O5 — CID 122188932

IUPAC4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C34H33F3N2O5/c35-34(36,37)28-4-2-1-3-27(28)21-5-7-22(8-6-21)30(40)38-13-14-39-31(41)23-9-11-26(12-10-23)44-29-24-15-20-16-25(29)19-33(17-20,18-24)32(42)43/h1-12,20,24-25,29H,13-19H2,(H,38,40)(H,39,41)(H,42,43)
InChIKeyDFLGGVGMBOPGNL-UHFFFAOYSA-N
MW606.64 g/mol
LogP6.19
Rot. Bonds9

About 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188932) has the molecular formula C34H33F3N2O5 and a molecular weight of 606.64 g/mol. Its IUPAC name is 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188932
Molecular FormulaC34H33F3N2O5
Molecular Weight606.64 g/mol
Exact Mass606.23
IUPAC Name4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C34H33F3N2O5/c35-34(36,37)28-4-2-1-3-27(28)21-5-7-22(8-6-21)30(40)38-13-14-39-31(41)23-9-11-26(12-10-23)44-29-24-15-20-16-25(29)19-33(17-20,18-24)32(42)43/h1-12,20,24-25,29H,13-19H2,(H,38,40)(H,39,41)(H,42,43)
InChIKeyDFLGGVGMBOPGNL-UHFFFAOYSA-N
XLogP6.19
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 56.19
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 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188932) is 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is O=C(NCCNC(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is DFLGGVGMBOPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O5/c35-34(36,37)28-4-2-1-3-27(28)21-5-7-22(8-6-21)30(40)38-13-14-39-31(41)23-9-11-26(12-10-23)44-29-24-15-20-16-25(29)19-33(17-20,18-24)32(42)43/h1-12,20,24-25,29H,13-19H2,(H,38,40)(H,39,41)(H,42,43).
What are the key properties of 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 606.64 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-[2-(trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).