3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol

C26H28F2N2O3 — CID 92768665

IUPAC3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol
SMILESOc1cccc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1O
InChIInChI=1S/C26H28F2N2O3/c27-22-10-9-20(17-23(22)28)26(19-5-2-1-3-6-19)33-16-15-29-11-13-30(14-12-29)18-21-7-4-8-24(31)25(21)32/h1-10,17,26,31-32H,11-16,18H2/t26-/m0/s1
InChIKeyXNUWPGOUCKWTNQ-SANMLTNESA-N
MW454.52 g/mol
LogP4.30
Rot. Bonds8

About 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol

3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol (PubChem CID 92768665) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol
PubChem CID92768665
Molecular FormulaC26H28F2N2O3
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol
SMILESOc1cccc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1O
InChIInChI=1S/C26H28F2N2O3/c27-22-10-9-20(17-23(22)28)26(19-5-2-1-3-6-19)33-16-15-29-11-13-30(14-12-29)18-21-7-4-8-24(31)25(21)32/h1-10,17,26,31-32H,11-16,18H2/t26-/m0/s1
InChIKeyXNUWPGOUCKWTNQ-SANMLTNESA-N
XLogP4.30
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 44529123
1-[2-[(R)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 92772362
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(2-naphthalen-1-ylethyl)piperazine
CID 10838642
2-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 44529534
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol (CID 92768665) is 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol is Oc1cccc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1O.
What is the InChIKey of 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The InChIKey is XNUWPGOUCKWTNQ-SANMLTNESA-N. The full InChI is InChI=1S/C26H28F2N2O3/c27-22-10-9-20(17-23(22)28)26(19-5-2-1-3-6-19)33-16-15-29-11-13-30(14-12-29)18-21-7-4-8-24(31)25(21)32/h1-10,17,26,31-32H,11-16,18H2/t26-/m0/s1.
What are the key properties of 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol?
3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 454.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 92768665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).