[2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol

C22H29FN4O — CID 110220787

IUPAC[2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)c1cccc(F)c1N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C22H29FN4O/c1-25-11-10-24-22(25)21(28)18-8-5-9-19(23)20(18)27-14-12-26(13-15-27)16-17-6-3-2-4-7-17/h2-3,5,8-11,17,21,28H,4,6-7,12-16H2,1H3
InChIKeyFQCOFQGKUFZYJG-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.12
Rot. Bonds5

About [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol

[2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol (PubChem CID 110220787) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
PubChem CID110220787
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name[2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)c1cccc(F)c1N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C22H29FN4O/c1-25-11-10-24-22(25)21(28)18-8-5-9-19(23)20(18)27-14-12-26(13-15-27)16-17-6-3-2-4-7-17/h2-3,5,8-11,17,21,28H,4,6-7,12-16H2,1H3
InChIKeyFQCOFQGKUFZYJG-UHFFFAOYSA-N
XLogP3.12
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol (CID 110220787) is [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol is Cn1ccnc1C(O)c1cccc(F)c1N1CCN(CC2CC=CCC2)CC1.
What is the InChIKey of [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is FQCOFQGKUFZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-25-11-10-24-22(25)21(28)18-8-5-9-19(23)20(18)27-14-12-26(13-15-27)16-17-6-3-2-4-7-17/h2-3,5,8-11,17,21,28H,4,6-7,12-16H2,1H3.
What are the key properties of [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol?
[2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 384.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 110220787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).