(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one

C26H34FN3O2 — CID 97301223

IUPAC(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
SMILESC[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C26H34FN3O2/c1-21(26(31)23-5-3-2-4-6-23)19-28-11-13-29(14-12-28)20-25(30-15-17-32-18-16-30)22-7-9-24(27)10-8-22/h2-10,21,25H,11-20H2,1H3/t21-,25-/m0/s1
InChIKeyIRGMEZVYFZTDHY-OFVILXPXSA-N
MW439.58 g/mol
LogP3.34
Rot. Bonds8

About (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one

(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one (PubChem CID 97301223) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
PubChem CID97301223
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
SMILESC[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C26H34FN3O2/c1-21(26(31)23-5-3-2-4-6-23)19-28-11-13-29(14-12-28)20-25(30-15-17-32-18-16-30)22-7-9-24(27)10-8-22/h2-10,21,25H,11-20H2,1H3/t21-,25-/m0/s1
InChIKeyIRGMEZVYFZTDHY-OFVILXPXSA-N
XLogP3.34
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one
CID 97301227
4-[(1R)-1-(4-fluorophenyl)-2-morpholin-4-ylethyl]morpholine
CID 95988041
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
3-[4-[2-(diethylamino)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 13196292
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 62613125
1-(2-fluorophenyl)-2-methyl-3-morpholin-4-ylpropan-1-one
CID 13422049
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
3-(4-tert-butylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-one
CID 62613502
2-methyl-3-(4-methylpiperidin-1-yl)-1-phenylpropan-1-one
CID 3599580
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(phenylcarbamoylamino)propanamide
CID 112793827
1-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)urea
CID 42890407

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The IUPAC name of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one (CID 97301223) is (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one is C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccccc1.
What is the InChIKey of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The InChIKey is IRGMEZVYFZTDHY-OFVILXPXSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-21(26(31)23-5-3-2-4-6-23)19-28-11-13-29(14-12-28)20-25(30-15-17-32-18-16-30)22-7-9-24(27)10-8-22/h2-10,21,25H,11-20H2,1H3/t21-,25-/m0/s1.
What are the key properties of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one has a molecular weight of 439.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 97301223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).