4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one

C23H28FN3O — CID 25488493

IUPAC4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1Cc2ccccc2C1)N1CCC[C@@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3O/c24-20-9-11-21(12-10-20)25-22-7-3-14-27(17-22)23(28)8-4-13-26-15-18-5-1-2-6-19(18)16-26/h1-2,5-6,9-12,22,25H,3-4,7-8,13-17H2/t22-/m1/s1
InChIKeyXQXNZSUHSNDDHE-JOCHJYFZSA-N
MW381.49 g/mol
LogP4.02
Rot. Bonds6

About 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one

4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one (PubChem CID 25488493) has the molecular formula C23H28FN3O and a molecular weight of 381.49 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
PubChem CID25488493
Molecular FormulaC23H28FN3O
Molecular Weight381.49 g/mol
Exact Mass381.22
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1Cc2ccccc2C1)N1CCC[C@@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3O/c24-20-9-11-21(12-10-20)25-22-7-3-14-27(17-22)23(28)8-4-13-26-15-18-5-1-2-6-19(18)16-26/h1-2,5-6,9-12,22,25H,3-4,7-8,13-17H2/t22-/m1/s1
InChIKeyXQXNZSUHSNDDHE-JOCHJYFZSA-N
XLogP4.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
2-amino-1-[3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 56883388
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 126450015
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide
CID 95726072
1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95707310
1-[3-(4-fluoroanilino)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 45251610
4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[3-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one
CID 70845355
2-(cyclohexen-1-yl)-1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 25452205
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 42286883

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one (CID 25488493) is 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one is O=C(CCCN1Cc2ccccc2C1)N1CCC[C@@H](Nc2ccc(F)cc2)C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one?
The InChIKey is XQXNZSUHSNDDHE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28FN3O/c24-20-9-11-21(12-10-20)25-22-7-3-14-27(17-22)23(28)8-4-13-26-15-18-5-1-2-6-19(18)16-26/h1-2,5-6,9-12,22,25H,3-4,7-8,13-17H2/t22-/m1/s1.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one?
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one has a molecular weight of 381.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 25488493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).