1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol

C33H35F2N3O3 — CID 19958832

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol
SMILESCc1noc(C)c1/C=C/c1ccccc1OCC(O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H35F2N3O3/c1-23-31(24(2)41-36-23)16-11-25-5-3-4-6-32(25)40-22-30(39)21-37-17-19-38(20-18-37)33(26-7-12-28(34)13-8-26)27-9-14-29(35)15-10-27/h3-16,30,33,39H,17-22H2,1-2H3/b16-11+
InChIKeyHGRIAHSHXSJSEX-LFIBNONCSA-N
MW559.66 g/mol
LogP5.89
Rot. Bonds10

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 19958832) has the molecular formula C33H35F2N3O3 and a molecular weight of 559.66 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID19958832
Molecular FormulaC33H35F2N3O3
Molecular Weight559.66 g/mol
Exact Mass559.26
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol
SMILESCc1noc(C)c1/C=C/c1ccccc1OCC(O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H35F2N3O3/c1-23-31(24(2)41-36-23)16-11-25-5-3-4-6-32(25)40-22-30(39)21-37-17-19-38(20-18-37)33(26-7-12-28(34)13-8-26)27-9-14-29(35)15-10-27/h3-16,30,33,39H,17-22H2,1-2H3/b16-11+
InChIKeyHGRIAHSHXSJSEX-LFIBNONCSA-N
XLogP5.89
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol (CID 19958832) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol is Cc1noc(C)c1/C=C/c1ccccc1OCC(O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is HGRIAHSHXSJSEX-LFIBNONCSA-N. The full InChI is InChI=1S/C33H35F2N3O3/c1-23-31(24(2)41-36-23)16-11-25-5-3-4-6-32(25)40-22-30(39)21-37-17-19-38(20-18-37)33(26-7-12-28(34)13-8-26)27-9-14-29(35)15-10-27/h3-16,30,33,39H,17-22H2,1-2H3/b16-11+.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 559.66 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).