[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate

C22H25FN2O4 — CID 7649771

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H25FN2O4/c1-16(29-21(26)15-28-20-11-5-17(23)6-12-20)22(27)24-18-7-9-19(10-8-18)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyAEFUUNXQDOFGHE-INIZCTEOSA-N
MW400.45 g/mol
LogP3.77
Rot. Bonds7

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate (PubChem CID 7649771) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
PubChem CID7649771
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H25FN2O4/c1-16(29-21(26)15-28-20-11-5-17(23)6-12-20)22(27)24-18-7-9-19(10-8-18)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyAEFUUNXQDOFGHE-INIZCTEOSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxyacetate
CID 18286188
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7754339
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 42899701
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846078
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 110673105
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913367

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate (CID 7649771) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate is C[C@H](OC(=O)COc1ccc(F)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate?
The InChIKey is AEFUUNXQDOFGHE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-16(29-21(26)15-28-20-11-5-17(23)6-12-20)22(27)24-18-7-9-19(10-8-18)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate has a molecular weight of 400.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 7649771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).