(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C26H32FN3O2 — CID 92688670

IUPAC(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCC(C)[C@@H](C(=O)NCC1CCN(Cc2ccc(F)cc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H32FN3O2/c1-18(2)24(30-17-21-5-3-4-6-23(21)26(30)32)25(31)28-15-19-11-13-29(14-12-19)16-20-7-9-22(27)10-8-20/h3-10,18-19,24H,11-17H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyARXWIEFNQZAOLP-DEOSSOPVSA-N
MW437.56 g/mol
LogP3.83
Rot. Bonds7

About (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 92688670) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID92688670
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCC(C)[C@@H](C(=O)NCC1CCN(Cc2ccc(F)cc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H32FN3O2/c1-18(2)24(30-17-21-5-3-4-6-23(21)26(30)32)25(31)28-15-19-11-13-29(14-12-19)16-20-7-9-22(27)10-8-20/h3-10,18-19,24H,11-17H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyARXWIEFNQZAOLP-DEOSSOPVSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688671
(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688628
(2R)-N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 92688478
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315
methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate
CID 71828292
(2R)-N-(3-fluorophenyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688661
3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20905682
(2S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 129490780
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 62593449
N-[[1-[[4-(2-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 70774921
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(2-pyridin-2-ylethyl)butanamide
CID 71829770
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 508768

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 92688670) is (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is CC(C)[C@@H](C(=O)NCC1CCN(Cc2ccc(F)cc2)CC1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is ARXWIEFNQZAOLP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-18(2)24(30-17-21-5-3-4-6-23(21)26(30)32)25(31)28-15-19-11-13-29(14-12-19)16-20-7-9-22(27)10-8-20/h3-10,18-19,24H,11-17H2,1-2H3,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 437.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 92688670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).