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

C26H39FN4O4 — CID 124977004

IUPAC2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCN1CCN(CC(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C26H39FN4O4/c1-2-28-10-12-29(13-11-28)19-25(33)31-9-3-8-26(20-31,18-24(32)30-14-16-34-17-15-30)21-35-23-6-4-22(27)5-7-23/h4-7H,2-3,8-21H2,1H3/t26-/m0/s1
InChIKeyLJJUIPAFHFCICU-SANMLTNESA-N
MW490.62 g/mol
LogP1.70
Rot. Bonds8

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

2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124977004) has the molecular formula C26H39FN4O4 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124977004
Molecular FormulaC26H39FN4O4
Molecular Weight490.62 g/mol
Exact Mass490.30
IUPAC Name2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCN1CCN(CC(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C26H39FN4O4/c1-2-28-10-12-29(13-11-28)19-25(33)31-9-3-8-26(20-31,18-24(32)30-14-16-34-17-15-30)21-35-23-6-4-22(27)5-7-23/h4-7H,2-3,8-21H2,1H3/t26-/m0/s1
InChIKeyLJJUIPAFHFCICU-SANMLTNESA-N
XLogP1.70
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 124944454
2-[1-(2,4-difluorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080289
2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124953019
1-[3-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 125017416
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 124943448
2-(2-chloro-6-fluorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080323
2-(3-chlorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080328
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-[(3R)-1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 125000328
2-[1-(4-chloro-1-propylpyrazole-3-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080316
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 125010904

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124977004) is 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is CCN1CCN(CC(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1.
What is the InChIKey of 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is LJJUIPAFHFCICU-SANMLTNESA-N. The full InChI is InChI=1S/C26H39FN4O4/c1-2-28-10-12-29(13-11-28)19-25(33)31-9-3-8-26(20-31,18-24(32)30-14-16-34-17-15-30)21-35-23-6-4-22(27)5-7-23/h4-7H,2-3,8-21H2,1H3/t26-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 490.62 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124977004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).