[4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C22H27FN2O4 — CID 55572387

IUPAC[4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(CC(O)COCc3ccccc3F)CC2)c1
InChIInChI=1S/C22H27FN2O4/c1-28-20-7-4-6-17(13-20)22(27)25-11-9-24(10-12-25)14-19(26)16-29-15-18-5-2-3-8-21(18)23/h2-8,13,19,26H,9-12,14-16H2,1H3
InChIKeyDOHWAIIBSTUSBS-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.17
Rot. Bonds8

About [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 55572387) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID55572387
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(CC(O)COCc3ccccc3F)CC2)c1
InChIInChI=1S/C22H27FN2O4/c1-28-20-7-4-6-17(13-20)22(27)25-11-9-24(10-12-25)14-19(26)16-29-15-18-5-2-3-8-21(18)23/h2-8,13,19,26H,9-12,14-16H2,1H3
InChIKeyDOHWAIIBSTUSBS-UHFFFAOYSA-N
XLogP2.17
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352976
1-[(2-fluorophenyl)methoxy]-3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 134033696
[4-(2-fluorobenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 776701
(2R)-1-[(2-fluorophenyl)methoxy]-3-(4-methylsulfonylpiperazin-1-yl)propan-2-ol
CID 32973607
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 2125971
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
1-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 134055072
(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-[(2-fluorophenyl)methoxy]-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 55346214
(3-aminophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone
CID 119881234

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 55572387) is [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(CC(O)COCc3ccccc3F)CC2)c1.
What is the InChIKey of [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is DOHWAIIBSTUSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-28-20-7-4-6-17(13-20)22(27)25-11-9-24(10-12-25)14-19(26)16-29-15-18-5-2-3-8-21(18)23/h2-8,13,19,26H,9-12,14-16H2,1H3.
What are the key properties of [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 402.47 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 55572387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).