1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C33H36FN3O4 — CID 19958840

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2cccc(F)c2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1
InChIInChI=1S/C33H36FN3O4/c1-39-23-28-21-30(41-35-28)16-15-27-13-8-14-31(34)33(27)40-24-29(38)22-36-17-19-37(20-18-36)32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21,29,32,38H,17-20,22-24H2,1H3/b16-15+
InChIKeyKNEIHFRVSWUIRT-FOCLMDBBSA-N
MW557.67 g/mol
LogP5.28
Rot. Bonds12

About 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958840) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
PubChem CID19958840
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2cccc(F)c2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1
InChIInChI=1S/C33H36FN3O4/c1-39-23-28-21-30(41-35-28)16-15-27-13-8-14-31(34)33(27)40-24-29(38)22-36-17-19-37(20-18-36)32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21,29,32,38H,17-20,22-24H2,1H3/b16-15+
InChIKeyKNEIHFRVSWUIRT-FOCLMDBBSA-N
XLogP5.28
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536212
1-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 13015325
1-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 13015329
1-(cyclopropylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
CID 13015335
1-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 45259841
(2R,3S,6S)-2-[[bis[(2-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536211
1-(2-{[(Isoxazol-3-ylmethyl)(methyl)amino]methyl}phenoxy)-3-piperidin-1-ylpropan-2-ol
CID 72852685
1-(4-Ethylpiperazin-1-yl)-3-[3-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
CID 72891002
2-(2-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenoxy)ethanol
CID 26315289
1-({[3-(4-Fluorophenyl)-5-(morpholin-4-YL)-1,2-oxazol-4-YL]methyl}(3-methoxypropyl)amino)-3-(2-methylphenoxy)propan-2-OL
CID 46023823
(R)-1-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-phenoxy]-3-morpholin-4-yl-propan-2-ol
CID 9799601
(R)-1-(4-benzyl-piperidin-1-yl)-3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-phenoxy]-propan-2-ol
CID 9804298

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 19958840) is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C/c2cccc(F)c2OCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)on1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The InChIKey is KNEIHFRVSWUIRT-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-39-23-28-21-30(41-35-28)16-15-27-13-8-14-31(34)33(27)40-24-29(38)22-36-17-19-37(20-18-36)32(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,21,29,32,38H,17-20,22-24H2,1H3/b16-15+.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 557.67 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-fluoro-6-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).