1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone

C25H30FN3O4 — CID 124943448

IUPAC1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2cccnc2)C1)N1CCOCC1
InChIInChI=1S/C25H30FN3O4/c26-21-4-6-22(7-5-21)33-19-25(16-24(31)28-11-13-32-14-12-28)8-2-10-29(18-25)23(30)15-20-3-1-9-27-17-20/h1,3-7,9,17H,2,8,10-16,18-19H2/t25-/m0/s1
InChIKeyBCQQBTQYQYCHME-VWLOTQADSA-N
MW455.53 g/mol
LogP2.70
Rot. Bonds7

About 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone

1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 124943448) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID124943448
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2cccnc2)C1)N1CCOCC1
InChIInChI=1S/C25H30FN3O4/c26-21-4-6-22(7-5-21)33-19-25(16-24(31)28-11-13-32-14-12-28)8-2-10-29(18-25)23(30)15-20-3-1-9-27-17-20/h1,3-7,9,17H,2,8,10-16,18-19H2/t25-/m0/s1
InChIKeyBCQQBTQYQYCHME-VWLOTQADSA-N
XLogP2.70
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080328
1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 124944454
2-(2-chloro-6-fluorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080323
2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124977004
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
1-[3-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 125017416
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 125010904
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124953199
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124990225
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-difluorobenzoyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080741
2-[(3R)-1-(1,2-dimethylindole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124957169

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone (CID 124943448) is 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone is O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2cccnc2)C1)N1CCOCC1.
What is the InChIKey of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is BCQQBTQYQYCHME-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30FN3O4/c26-21-4-6-22(7-5-21)33-19-25(16-24(31)28-11-13-32-14-12-28)8-2-10-29(18-25)23(30)15-20-3-1-9-27-17-20/h1,3-7,9,17H,2,8,10-16,18-19H2/t25-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone?
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 455.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 124943448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).