1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone

C19H28FN3O — CID 95707310

IUPAC1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](Nc2ccc(F)cc2)C1)N1CCCCCC1
InChIInChI=1S/C19H28FN3O/c20-16-7-9-17(10-8-16)21-18-6-5-11-22(14-18)15-19(24)23-12-3-1-2-4-13-23/h7-10,18,21H,1-6,11-15H2/t18-/m0/s1
InChIKeyVZOIVYIJPYBVRU-SFHVURJKSA-N
MW333.45 g/mol
LogP3.10
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone

1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone (PubChem CID 95707310) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
PubChem CID95707310
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H](Nc2ccc(F)cc2)C1)N1CCCCCC1
InChIInChI=1S/C19H28FN3O/c20-16-7-9-17(10-8-16)21-18-6-5-11-22(14-18)15-19(24)23-12-3-1-2-4-13-23/h7-10,18,21H,1-6,11-15H2/t18-/m0/s1
InChIKeyVZOIVYIJPYBVRU-SFHVURJKSA-N
XLogP3.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(azepan-1-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918785
3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 24791370
1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 55466088
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
2-(2-ethylimidazol-1-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95714644
4-fluoro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543562
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
2-(cyclohexen-1-yl)-1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 25452205

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone (CID 95707310) is 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone is O=C(CN1CCC[C@H](Nc2ccc(F)cc2)C1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone?
The InChIKey is VZOIVYIJPYBVRU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28FN3O/c20-16-7-9-17(10-8-16)21-18-6-5-11-22(14-18)15-19(24)23-12-3-1-2-4-13-23/h7-10,18,21H,1-6,11-15H2/t18-/m0/s1.
What are the key properties of 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone?
1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone has a molecular weight of 333.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 95707310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).