2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C28H31F6N3O — CID 89215652

IUPAC2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=C/C=C(\C=C/N)CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2C)CC1
InChIInChI=1S/C28H31F6N3O/c1-3-4-21(11-12-35)18-36-13-15-37(16-14-36)19-24-6-5-23(17-20(24)2)22-7-9-25(10-8-22)26(38,27(29,30)31)28(32,33)34/h3-12,17,38H,1,13-16,18-19,35H2,2H3/b12-11-,21-4+
InChIKeyHCYUSIRDUINSBZ-NICDPIFHSA-N
MW539.56 g/mol
LogP5.68
Rot. Bonds8

About 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 89215652) has the molecular formula C28H31F6N3O and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID89215652
Molecular FormulaC28H31F6N3O
Molecular Weight539.56 g/mol
Exact Mass539.24
IUPAC Name2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=C/C=C(\C=C/N)CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2C)CC1
InChIInChI=1S/C28H31F6N3O/c1-3-4-21(11-12-35)18-36-13-15-37(16-14-36)19-24-6-5-23(17-20(24)2)22-7-9-25(10-8-22)26(38,27(29,30)31)28(32,33)34/h3-12,17,38H,1,13-16,18-19,35H2,2H3/b12-11-,21-4+
InChIKeyHCYUSIRDUINSBZ-NICDPIFHSA-N
XLogP5.68
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 89215652) is 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C=C/C=C(\C=C/N)CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2C)CC1.
What is the InChIKey of 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HCYUSIRDUINSBZ-NICDPIFHSA-N. The full InChI is InChI=1S/C28H31F6N3O/c1-3-4-21(11-12-35)18-36-13-15-37(16-14-36)19-24-6-5-23(17-20(24)2)22-7-9-25(10-8-22)26(38,27(29,30)31)28(32,33)34/h3-12,17,38H,1,13-16,18-19,35H2,2H3/b12-11-,21-4+.
What are the key properties of 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 539.56 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperazin-1-yl]methyl]-3-methylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 89215652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).