1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol

C23H28FN3O2 — CID 138961282

IUPAC1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c1
InChIInChI=1S/C23H28FN3O2/c1-15-10-16(2)17(3)21(11-15)29-14-20(28)13-26-22(23-25-8-9-27(23)4)18-6-5-7-19(24)12-18/h5-12,20,22,26,28H,13-14H2,1-4H3
InChIKeyULFYDZYQUHGDTQ-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.60
Rot. Bonds8

About 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol

1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol (PubChem CID 138961282) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol
PubChem CID138961282
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c1
InChIInChI=1S/C23H28FN3O2/c1-15-10-16(2)17(3)21(11-15)29-14-20(28)13-26-22(23-25-8-9-27(23)4)18-6-5-7-19(24)12-18/h5-12,20,22,26,28H,13-14H2,1-4H3
InChIKeyULFYDZYQUHGDTQ-UHFFFAOYSA-N
XLogP3.60
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol (CID 138961282) is 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(C)c(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c1.
What is the InChIKey of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The InChIKey is ULFYDZYQUHGDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-15-10-16(2)17(3)21(11-15)29-14-20(28)13-26-22(23-25-8-9-27(23)4)18-6-5-7-19(24)12-18/h5-12,20,22,26,28H,13-14H2,1-4H3.
What are the key properties of 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol has a molecular weight of 397.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 138961282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).