6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

C28H27F3N2O3 — CID 86663230

IUPAC6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCN1Cc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1=O)NOCc1ccccc1
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)22-15-13-21(14-16-22)23-10-7-11-24-25(23)18-33(27(24)35)17-6-2-5-12-26(34)32-36-19-20-8-3-1-4-9-20/h1,3-4,7-11,13-16H,2,5-6,12,17-19H2,(H,32,34)
InChIKeyGZKYLNQSYMQMCN-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.14
Rot. Bonds10

About 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (PubChem CID 86663230) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
PubChem CID86663230
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCN1Cc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1=O)NOCc1ccccc1
InChIInChI=1S/C28H27F3N2O3/c29-28(30,31)22-15-13-21(14-16-22)23-10-7-11-24-25(23)18-33(27(24)35)17-6-2-5-12-26(34)32-36-19-20-8-3-1-4-9-20/h1,3-4,7-11,13-16H,2,5-6,12,17-19H2,(H,32,34)
InChIKeyGZKYLNQSYMQMCN-UHFFFAOYSA-N
XLogP6.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The IUPAC name of 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (CID 86663230) is 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is O=C(CCCCCN1Cc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1=O)NOCc1ccccc1.
What is the InChIKey of 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The InChIKey is GZKYLNQSYMQMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c29-28(30,31)22-15-13-21(14-16-22)23-10-7-11-24-25(23)18-33(27(24)35)17-6-2-5-12-26(34)32-36-19-20-8-3-1-4-9-20/h1,3-4,7-11,13-16H,2,5-6,12,17-19H2,(H,32,34).
What are the key properties of 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide has a molecular weight of 496.53 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-oxo-7-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is sourced from PubChem (CID 86663230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).