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

C22H25FN2O2 — CID 92722909

IUPAC(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCC(C)CCNC(=O)C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H25FN2O2/c1-15(2)11-12-24-21(26)13-20(16-7-9-18(23)10-8-16)25-14-17-5-3-4-6-19(17)22(25)27/h3-10,15,20H,11-14H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyOXCVZOGJHNMVKY-FQEVSTJZSA-N
MW368.45 g/mol
LogP4.08
Rot. Bonds7

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

(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 92722909) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID92722909
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCC(C)CCNC(=O)C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H25FN2O2/c1-15(2)11-12-24-21(26)13-20(16-7-9-18(23)10-8-16)25-14-17-5-3-4-6-19(17)22(25)27/h3-10,15,20H,11-14H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyOXCVZOGJHNMVKY-FQEVSTJZSA-N
XLogP4.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92722908
(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92722931
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
(3S)-N-(2-methoxyethyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723115
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
(3S)-N,N-diethyl-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706318
(3R)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723130
(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690930
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
3-(4-hydroxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanehydrazide
CID 5142925
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277908

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 92722909) is (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is CC(C)CCNC(=O)C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is OXCVZOGJHNMVKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-15(2)11-12-24-21(26)13-20(16-7-9-18(23)10-8-16)25-14-17-5-3-4-6-19(17)22(25)27/h3-10,15,20H,11-14H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 368.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 92722909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).