[2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol

C22H23F3N4O — CID 110220784

IUPAC[2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)c1cccc(F)c1N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C22H23F3N4O/c1-27-9-8-26-22(27)21(30)16-5-3-7-18(24)20(16)29-12-10-28(11-13-29)14-15-4-2-6-17(23)19(15)25/h2-9,21,30H,10-14H2,1H3
InChIKeyLJLQRAIVSYRESA-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.24
Rot. Bonds5

About [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol

[2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol (PubChem CID 110220784) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
PubChem CID110220784
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name[2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)c1cccc(F)c1N1CCN(Cc2cccc(F)c2F)CC1
InChIInChI=1S/C22H23F3N4O/c1-27-9-8-26-22(27)21(30)16-5-3-7-18(24)20(16)29-12-10-28(11-13-29)14-15-4-2-6-17(23)19(15)25/h2-9,21,30H,10-14H2,1H3
InChIKeyLJLQRAIVSYRESA-UHFFFAOYSA-N
XLogP3.24
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol (CID 110220784) is [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol is Cn1ccnc1C(O)c1cccc(F)c1N1CCN(Cc2cccc(F)c2F)CC1.
What is the InChIKey of [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is LJLQRAIVSYRESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-27-9-8-26-22(27)21(30)16-5-3-7-18(24)20(16)29-12-10-28(11-13-29)14-15-4-2-6-17(23)19(15)25/h2-9,21,30H,10-14H2,1H3.
What are the key properties of [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
[2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 416.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 110220784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).