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

C26H24BrFN2O5 — CID 98279500

IUPAC(3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@H](CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H24BrFN2O5/c1-33-22-10-16(11-23(34-2)25(22)35-3)21(30-14-15-6-4-5-7-18(15)26(30)32)13-24(31)29-20-9-8-17(27)12-19(20)28/h4-12,21H,13-14H2,1-3H3,(H,29,31)/t21-/m0/s1
InChIKeyBYGQGERQPANJIM-NRFANRHFSA-N
MW543.39 g/mol
LogP5.34
Rot. Bonds8

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

(3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 98279500) has the molecular formula C26H24BrFN2O5 and a molecular weight of 543.39 g/mol. Its IUPAC name is (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID98279500
Molecular FormulaC26H24BrFN2O5
Molecular Weight543.39 g/mol
Exact Mass542.09
IUPAC Name(3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@H](CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H24BrFN2O5/c1-33-22-10-16(11-23(34-2)25(22)35-3)21(30-14-15-6-4-5-7-18(15)26(30)32)13-24(31)29-20-9-8-17(27)12-19(20)28/h4-12,21H,13-14H2,1-3H3,(H,29,31)/t21-/m0/s1
InChIKeyBYGQGERQPANJIM-NRFANRHFSA-N
XLogP5.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 98279500) is (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc([C@H](CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is BYGQGERQPANJIM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24BrFN2O5/c1-33-22-10-16(11-23(34-2)25(22)35-3)21(30-14-15-6-4-5-7-18(15)26(30)32)13-24(31)29-20-9-8-17(27)12-19(20)28/h4-12,21H,13-14H2,1-3H3,(H,29,31)/t21-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
(3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 543.39 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 98279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).