(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

C26H25FN2O5 — CID 92691170

IUPAC(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@H](CC(=O)Nc2ccc(F)cc2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H25FN2O5/c1-32-22-12-17(13-23(33-2)25(22)34-3)21(14-24(30)28-19-10-8-18(27)9-11-19)29-15-16-6-4-5-7-20(16)26(29)31/h4-13,21H,14-15H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeySFAXLGFDRRMFBR-NRFANRHFSA-N
MW464.49 g/mol
LogP4.58
Rot. Bonds8

About (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 92691170) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID92691170
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@H](CC(=O)Nc2ccc(F)cc2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H25FN2O5/c1-32-22-12-17(13-23(33-2)25(22)34-3)21(14-24(30)28-19-10-8-18(27)9-11-19)29-15-16-6-4-5-7-20(16)26(29)31/h4-13,21H,14-15H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeySFAXLGFDRRMFBR-NRFANRHFSA-N
XLogP4.58
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691209
(3R)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691185
N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278256
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277999
(3S)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691226
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 92691170) is (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc([C@H](CC(=O)Nc2ccc(F)cc2)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is SFAXLGFDRRMFBR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-32-22-12-17(13-23(33-2)25(22)34-3)21(14-24(30)28-19-10-8-18(27)9-11-19)29-15-16-6-4-5-7-20(16)26(29)31/h4-13,21H,14-15H2,1-3H3,(H,28,30)/t21-/m0/s1.
What are the key properties of (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 464.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 92691170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).