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

C19H21FN2O2 — CID 42147628

IUPAC1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC[C@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C19H21FN2O2/c20-15-8-10-16(11-9-15)21-17-5-4-12-22(13-17)19(23)14-24-18-6-2-1-3-7-18/h1-3,6-11,17,21H,4-5,12-14H2/t17-/m0/s1
InChIKeyCBXKFXQFNYJSOX-KRWDZBQOSA-N
MW328.39 g/mol
LogP3.31
Rot. Bonds5

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

1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone (PubChem CID 42147628) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
PubChem CID42147628
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC[C@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C19H21FN2O2/c20-15-8-10-16(11-9-15)21-17-5-4-12-22(13-17)19(23)14-24-18-6-2-1-3-7-18/h1-3,6-11,17,21H,4-5,12-14H2/t17-/m0/s1
InChIKeyCBXKFXQFNYJSOX-KRWDZBQOSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[3-(4-fluoroanilino)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 45251610
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
N-(4-fluorophenyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631357
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone (CID 42147628) is 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCC[C@H](Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is CBXKFXQFNYJSOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21FN2O2/c20-15-8-10-16(11-9-15)21-17-5-4-12-22(13-17)19(23)14-24-18-6-2-1-3-7-18/h1-3,6-11,17,21H,4-5,12-14H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone?
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 328.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 42147628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).