3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid

C33H29F3N2O4 — CID 67306486

IUPAC3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C24CC5CC(CC(C(=O)O)(C5)C2)C4)C3)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H29F3N2O4/c34-33(35,36)25-7-3-22(4-8-25)28(39)37-26-9-5-21(6-10-26)23-1-2-24-17-38(29(40)27(24)12-23)32-15-19-11-20(16-32)14-31(13-19,18-32)30(41)42/h1-10,12,19-20H,11,13-18H2,(H,37,39)(H,41,42)
InChIKeyGCDLAOBPMWJGOF-UHFFFAOYSA-N
MW574.60 g/mol
LogP7.00
Rot. Bonds5

About 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid

3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid (PubChem CID 67306486) has the molecular formula C33H29F3N2O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid
PubChem CID67306486
Molecular FormulaC33H29F3N2O4
Molecular Weight574.60 g/mol
Exact Mass574.21
IUPAC Name3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C24CC5CC(CC(C(=O)O)(C5)C2)C4)C3)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H29F3N2O4/c34-33(35,36)25-7-3-22(4-8-25)28(39)37-26-9-5-21(6-10-26)23-1-2-24-17-38(29(40)27(24)12-23)32-15-19-11-20(16-32)14-31(13-19,18-32)30(41)42/h1-10,12,19-20H,11,13-18H2,(H,37,39)(H,41,42)
InChIKeyGCDLAOBPMWJGOF-UHFFFAOYSA-N
XLogP7.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid (CID 67306486) is 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C24CC5CC(CC(C(=O)O)(C5)C2)C4)C3)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid?
The InChIKey is GCDLAOBPMWJGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O4/c34-33(35,36)25-7-3-22(4-8-25)28(39)37-26-9-5-21(6-10-26)23-1-2-24-17-38(29(40)27(24)12-23)32-15-19-11-20(16-32)14-31(13-19,18-32)30(41)42/h1-10,12,19-20H,11,13-18H2,(H,37,39)(H,41,42).
What are the key properties of 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid?
3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid has a molecular weight of 574.60 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 67306486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).