(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C23H26FN3O2 — CID 92722931

IUPAC(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)NCCN1CCCC1
InChIInChI=1S/C23H26FN3O2/c24-19-9-7-17(8-10-19)21(15-22(28)25-11-14-26-12-3-4-13-26)27-16-18-5-1-2-6-20(18)23(27)29/h1-2,5-10,21H,3-4,11-16H2,(H,25,28)/t21-/m0/s1
InChIKeyVRBOCIQEOIIATF-NRFANRHFSA-N
MW395.48 g/mol
LogP3.12
Rot. Bonds7

About (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 92722931) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID92722931
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)NCCN1CCCC1
InChIInChI=1S/C23H26FN3O2/c24-19-9-7-17(8-10-19)21(15-22(28)25-11-14-26-12-3-4-13-26)27-16-18-5-1-2-6-20(18)23(27)29/h1-2,5-10,21H,3-4,11-16H2,(H,25,28)/t21-/m0/s1
InChIKeyVRBOCIQEOIIATF-NRFANRHFSA-N
XLogP3.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723130
(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92722909
(3R)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92722908
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723024
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 45106629
(3S)-N-(2-methoxyethyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723115
(3S)-N,N-diethyl-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706318
(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690930
3-(4-hydroxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanehydrazide
CID 5142925
2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277999

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 92722931) is (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)NCCN1CCCC1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is VRBOCIQEOIIATF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-19-9-7-17(8-10-19)21(15-22(28)25-11-14-26-12-3-4-13-26)27-16-18-5-1-2-6-20(18)23(27)29/h1-2,5-10,21H,3-4,11-16H2,(H,25,28)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 92722931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).