[1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

C31H28FN5O2 — CID 44578727

IUPAC[1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)c1
InChIInChI=1S/C31H28FN5O2/c1-2-39-25-10-7-9-23(19-25)37-21-29(34-30(37)26-11-4-5-12-27(26)32)31(38)36-16-14-35(15-17-36)24-18-22-8-3-6-13-28(22)33-20-24/h3-13,18-21H,2,14-17H2,1H3
InChIKeyCJLJIUFIYKSKQD-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.59
Rot. Bonds6

About [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

[1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 44578727) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID44578727
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name[1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)c1
InChIInChI=1S/C31H28FN5O2/c1-2-39-25-10-7-9-23(19-25)37-21-29(34-30(37)26-11-4-5-12-27(26)32)31(38)36-16-14-35(15-17-36)24-18-22-8-3-6-13-28(22)33-20-24/h3-13,18-21H,2,14-17H2,1H3
InChIKeyCJLJIUFIYKSKQD-UHFFFAOYSA-N
XLogP5.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 44578727) is [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)c1.
What is the InChIKey of [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is CJLJIUFIYKSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-2-39-25-10-7-9-23(19-25)37-21-29(34-30(37)26-11-4-5-12-27(26)32)31(38)36-16-14-35(15-17-36)24-18-22-8-3-6-13-28(22)33-20-24/h3-13,18-21H,2,14-17H2,1H3.
What are the key properties of [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 521.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyphenyl)-2-(2-fluorophenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44578727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).