(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

C17H27FN2O3 — CID 95352976

IUPAC(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(C[C@H](O)COCc2ccccc2F)CC1
InChIInChI=1S/C17H27FN2O3/c1-14(21)10-19-6-8-20(9-7-19)11-16(22)13-23-12-15-4-2-3-5-17(15)18/h2-5,14,16,21-22H,6-13H2,1H3/t14-,16+/m1/s1
InChIKeyAHISNTMKSFZAHV-ZBFHGGJFSA-N
MW326.41 g/mol
LogP0.70
Rot. Bonds8

About (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 95352976) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID95352976
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(C[C@H](O)COCc2ccccc2F)CC1
InChIInChI=1S/C17H27FN2O3/c1-14(21)10-19-6-8-20(9-7-19)11-16(22)13-23-12-15-4-2-3-5-17(15)18/h2-5,14,16,21-22H,6-13H2,1H3/t14-,16+/m1/s1
InChIKeyAHISNTMKSFZAHV-ZBFHGGJFSA-N
XLogP0.70
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352978
(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 2314434
(2R)-1-[(2-fluorophenyl)methoxy]-3-(4-methylsulfonylpiperazin-1-yl)propan-2-ol
CID 32973607
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 92752913
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217435
1-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 134055072
1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 134033696
1-[(2-fluorophenyl)methoxy]-3-(4-phenylmethoxypiperidin-1-yl)propan-2-ol
CID 86913317
(2S)-1-[(2-fluorophenyl)methoxy]-3-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-2-ol
CID 95311600
(2S)-1-[(2-fluorophenyl)methoxy]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 95336881
N-ethyl-1-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 110898076
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-2-ol
CID 94806087

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 95352976) is (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is C[C@@H](O)CN1CCN(C[C@H](O)COCc2ccccc2F)CC1.
What is the InChIKey of (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is AHISNTMKSFZAHV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-14(21)10-19-6-8-20(9-7-19)11-16(22)13-23-12-15-4-2-3-5-17(15)18/h2-5,14,16,21-22H,6-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 326.41 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 95352976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).