6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

C28H29F3N2O3 — CID 87109349

IUPAC6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESCC1(F)C=CC(c2ccc3c(c2)CN(CCCCCC(=O)NOCc2ccccc2)C3=O)C(F)=C1F
InChIInChI=1S/C28H29F3N2O3/c1-28(31)14-13-22(25(29)26(28)30)20-11-12-23-21(16-20)17-33(27(23)35)15-7-3-6-10-24(34)32-36-18-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,22H,3,6-7,10,15,17-18H2,1H3,(H,32,34)
InChIKeyKSRMDCSGBCCHIC-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.98
Rot. Bonds10

About 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (PubChem CID 87109349) has the molecular formula C28H29F3N2O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
PubChem CID87109349
Molecular FormulaC28H29F3N2O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESCC1(F)C=CC(c2ccc3c(c2)CN(CCCCCC(=O)NOCc2ccccc2)C3=O)C(F)=C1F
InChIInChI=1S/C28H29F3N2O3/c1-28(31)14-13-22(25(29)26(28)30)20-11-12-23-21(16-20)17-33(27(23)35)15-7-3-6-10-24(34)32-36-18-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,22H,3,6-7,10,15,17-18H2,1H3,(H,32,34)
InChIKeyKSRMDCSGBCCHIC-UHFFFAOYSA-N
XLogP5.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The IUPAC name of 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (CID 87109349) is 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is CC1(F)C=CC(c2ccc3c(c2)CN(CCCCCC(=O)NOCc2ccccc2)C3=O)C(F)=C1F.
What is the InChIKey of 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The InChIKey is KSRMDCSGBCCHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3/c1-28(31)14-13-22(25(29)26(28)30)20-11-12-23-21(16-20)17-33(27(23)35)15-7-3-6-10-24(34)32-36-18-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,22H,3,6-7,10,15,17-18H2,1H3,(H,32,34).
What are the key properties of 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide has a molecular weight of 498.55 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-oxo-6-(2,3,4-trifluoro-4-methylcyclohexa-2,5-dien-1-yl)-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is sourced from PubChem (CID 87109349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).