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

C26H34FN3O3 — CID 97301227

IUPAC(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one
SMILESC[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C26H34FN3O3/c1-20(26(32)22-4-8-24(31)9-5-22)18-28-10-12-29(13-11-28)19-25(30-14-16-33-17-15-30)21-2-6-23(27)7-3-21/h2-9,20,25,31H,10-19H2,1H3/t20-,25-/m0/s1
InChIKeyRAZZYFNQQDIKGG-CPJSRVTESA-N
MW455.57 g/mol
LogP3.04
Rot. Bonds8

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

(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one (PubChem CID 97301227) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one
PubChem CID97301227
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one
SMILESC[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C26H34FN3O3/c1-20(26(32)22-4-8-24(31)9-5-22)18-28-10-12-29(13-11-28)19-25(30-14-16-33-17-15-30)21-2-6-23(27)7-3-21/h2-9,20,25,31H,10-19H2,1H3/t20-,25-/m0/s1
InChIKeyRAZZYFNQQDIKGG-CPJSRVTESA-N
XLogP3.04
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
CID 97301223
4-[(1R)-1-(4-fluorophenyl)-2-morpholin-4-ylethyl]morpholine
CID 95988041
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
1,6-bis(4-fluorophenyl)-2,5-bis(morpholin-4-ylmethyl)hexane-1,6-dione
CID 56694067
[(2R)-1-morpholin-4-ylpropan-2-yl] 4-fluorobenzoate
CID 844363
(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
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 30834690
1-(2-fluorophenyl)-2-methyl-3-morpholin-4-ylpropan-1-one
CID 13422049
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
2,2-dichloro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 3673625
1-(4-fluorophenyl)-2-morpholin-4-ylethanol
CID 3678809

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one?
The IUPAC name of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one (CID 97301227) is (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one is C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCOCC2)CC1)C(=O)c1ccc(O)cc1.
What is the InChIKey of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one?
The InChIKey is RAZZYFNQQDIKGG-CPJSRVTESA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-20(26(32)22-4-8-24(31)9-5-22)18-28-10-12-29(13-11-28)19-25(30-14-16-33-17-15-30)21-2-6-23(27)7-3-21/h2-9,20,25,31H,10-19H2,1H3/t20-,25-/m0/s1.
What are the key properties of (2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one?
(2S)-3-[4-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-one has a molecular weight of 455.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1-(4-hydroxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 97301227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).