2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

C22H34FN3O2 — CID 72907998

IUPAC2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cc1F
InChIInChI=1S/C22H34FN3O2/c1-17-5-6-18(14-20(17)23)15-22(28)26-8-7-21(19(16-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,14,19,21,27H,3-4,7-13,15-16H2,1-2H3/t19-,21+/m1/s1
InChIKeyPESZKMMSXDNJRQ-CTNGQTDRSA-N
MW391.53 g/mol
LogP1.91
Rot. Bonds6

About 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (PubChem CID 72907998) has the molecular formula C22H34FN3O2 and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
PubChem CID72907998
Molecular FormulaC22H34FN3O2
Molecular Weight391.53 g/mol
Exact Mass391.26
IUPAC Name2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cc1F
InChIInChI=1S/C22H34FN3O2/c1-17-5-6-18(14-20(17)23)15-22(28)26-8-7-21(19(16-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,14,19,21,27H,3-4,7-13,15-16H2,1-2H3/t19-,21+/m1/s1
InChIKeyPESZKMMSXDNJRQ-CTNGQTDRSA-N
XLogP1.91
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 72922369
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72917357
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(3,5-difluoro-2-pyridinyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72872367
1,3-benzodioxol-5-yl-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72913836
2-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 133129709
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 72854648
1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 133118740

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (CID 72907998) is 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is Cc1ccc(CC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is PESZKMMSXDNJRQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H34FN3O2/c1-17-5-6-18(14-20(17)23)15-22(28)26-8-7-21(19(16-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,14,19,21,27H,3-4,7-13,15-16H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 391.53 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 72907998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).