[1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol

C28H29FN4O — CID 155689930

IUPAC[1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol
SMILESC[C@H](c1ccc(F)cc1)N(CC=C(c1ccccc1)c1ccccc1)CCn1cc(CO)nn1
InChIInChI=1S/C28H29FN4O/c1-22(23-12-14-26(29)15-13-23)32(18-19-33-20-27(21-34)30-31-33)17-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-16,20,22,34H,17-19,21H2,1H3/t22-/m1/s1
InChIKeyZAAPIOMZXZFJAJ-JOCHJYFZSA-N
MW456.57 g/mol
LogP5.10
Rot. Bonds10

About [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol

[1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol (PubChem CID 155689930) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol
PubChem CID155689930
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name[1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol
SMILESC[C@H](c1ccc(F)cc1)N(CC=C(c1ccccc1)c1ccccc1)CCn1cc(CO)nn1
InChIInChI=1S/C28H29FN4O/c1-22(23-12-14-26(29)15-13-23)32(18-19-33-20-27(21-34)30-31-33)17-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-16,20,22,34H,17-19,21H2,1H3/t22-/m1/s1
InChIKeyZAAPIOMZXZFJAJ-JOCHJYFZSA-N
XLogP5.10
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol?
The IUPAC name of [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol (CID 155689930) is [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol is C[C@H](c1ccc(F)cc1)N(CC=C(c1ccccc1)c1ccccc1)CCn1cc(CO)nn1.
What is the InChIKey of [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol?
The InChIKey is ZAAPIOMZXZFJAJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-22(23-12-14-26(29)15-13-23)32(18-19-33-20-27(21-34)30-31-33)17-16-28(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-16,20,22,34H,17-19,21H2,1H3/t22-/m1/s1.
What are the key properties of [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol?
[1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol has a molecular weight of 456.57 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3,3-diphenylprop-2-enyl-[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]triazol-4-yl]methanol is sourced from PubChem (CID 155689930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).