1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C34H34F3N3O3 — CID 19958841

IUPAC1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccccc1/C=C/c1cc(C(F)(F)F)no1)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C34H34F3N3O3/c35-34(36,37)32-21-28(43-38-32)16-15-26-9-3-6-12-31(26)42-23-27(41)22-39-17-19-40(20-18-39)33-29-10-4-1-7-24(29)13-14-25-8-2-5-11-30(25)33/h1-12,15-16,21,27,33,41H,13-14,17-20,22-23H2/b16-15+
InChIKeyRQXXLPBWUSIMEN-FOCLMDBBSA-N
MW589.66 g/mol
LogP6.11
Rot. Bonds8

About 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958841) has the molecular formula C34H34F3N3O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
PubChem CID19958841
Molecular FormulaC34H34F3N3O3
Molecular Weight589.66 g/mol
Exact Mass589.26
IUPAC Name1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccccc1/C=C/c1cc(C(F)(F)F)no1)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C34H34F3N3O3/c35-34(36,37)32-21-28(43-38-32)16-15-26-9-3-6-12-31(26)42-23-27(41)22-39-17-19-40(20-18-39)33-29-10-4-1-7-24(29)13-14-25-8-2-5-11-30(25)33/h1-12,15-16,21,27,33,41H,13-14,17-20,22-23H2/b16-15+
InChIKeyRQXXLPBWUSIMEN-FOCLMDBBSA-N
XLogP6.11
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 19958841) is 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is OC(COc1ccccc1/C=C/c1cc(C(F)(F)F)no1)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The InChIKey is RQXXLPBWUSIMEN-FOCLMDBBSA-N. The full InChI is InChI=1S/C34H34F3N3O3/c35-34(36,37)32-21-28(43-38-32)16-15-26-9-3-6-12-31(26)42-23-27(41)22-39-17-19-40(20-18-39)33-29-10-4-1-7-24(29)13-14-25-8-2-5-11-30(25)33/h1-12,15-16,21,27,33,41H,13-14,17-20,22-23H2/b16-15+.
What are the key properties of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 589.66 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).