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

C34H37F2N3O3 — CID 19958805

IUPAC1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCC(C)c1cc(/C=C/c2ccccc2OCC(O)CN2CCNC(c3ccc(F)cc3)C2(C)c2ccc(F)cc2)on1
InChIInChI=1S/C34H37F2N3O3/c1-23(2)31-20-30(42-38-31)17-10-24-6-4-5-7-32(24)41-22-29(40)21-39-19-18-37-33(25-8-13-27(35)14-9-25)34(39,3)26-11-15-28(36)16-12-26/h4-17,20,23,29,33,37,40H,18-19,21-22H2,1-3H3/b17-10+
InChIKeyAHVFQBNUFPENKR-LICLKQGHSA-N
MW573.68 g/mol
LogP6.55
Rot. Bonds10

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

1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 19958805) has the molecular formula C34H37F2N3O3 and a molecular weight of 573.68 g/mol. Its IUPAC name is 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID19958805
Molecular FormulaC34H37F2N3O3
Molecular Weight573.68 g/mol
Exact Mass573.28
IUPAC Name1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
SMILESCC(C)c1cc(/C=C/c2ccccc2OCC(O)CN2CCNC(c3ccc(F)cc3)C2(C)c2ccc(F)cc2)on1
InChIInChI=1S/C34H37F2N3O3/c1-23(2)31-20-30(42-38-31)17-10-24-6-4-5-7-32(24)41-22-29(40)21-39-19-18-37-33(25-8-13-27(35)14-9-25)34(39,3)26-11-15-28(36)16-12-26/h4-17,20,23,29,33,37,40H,18-19,21-22H2,1-3H3/b17-10+
InChIKeyAHVFQBNUFPENKR-LICLKQGHSA-N
XLogP6.55
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol (CID 19958805) is 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is CC(C)c1cc(/C=C/c2ccccc2OCC(O)CN2CCNC(c3ccc(F)cc3)C2(C)c2ccc(F)cc2)on1.
What is the InChIKey of 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is AHVFQBNUFPENKR-LICLKQGHSA-N. The full InChI is InChI=1S/C34H37F2N3O3/c1-23(2)31-20-30(42-38-31)17-10-24-6-4-5-7-32(24)41-22-29(40)21-39-19-18-37-33(25-8-13-27(35)14-9-25)34(39,3)26-11-15-28(36)16-12-26/h4-17,20,23,29,33,37,40H,18-19,21-22H2,1-3H3/b17-10+.
What are the key properties of 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol?
1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 573.68 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-[2-[(E)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).