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

C32H30FN5O2 — CID 44578728

IUPAC[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C32H30FN5O2/c1-3-40-26-9-6-8-24(19-26)38-21-30(35-31(38)27-12-11-22(2)17-28(27)33)32(39)37-15-13-36(14-16-37)25-18-23-7-4-5-10-29(23)34-20-25/h4-12,17-21H,3,13-16H2,1-2H3
InChIKeyTXTQRXUJILFJBO-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.90
Rot. Bonds6

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

[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 44578728) has the molecular formula C32H30FN5O2 and a molecular weight of 535.62 g/mol. Its IUPAC name is [1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID44578728
Molecular FormulaC32H30FN5O2
Molecular Weight535.62 g/mol
Exact Mass535.24
IUPAC Name[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C32H30FN5O2/c1-3-40-26-9-6-8-24(19-26)38-21-30(35-31(38)27-12-11-22(2)17-28(27)33)32(39)37-15-13-36(14-16-37)25-18-23-7-4-5-10-29(23)34-20-25/h4-12,17-21H,3,13-16H2,1-2H3
InChIKeyTXTQRXUJILFJBO-UHFFFAOYSA-N
XLogP5.90
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.90
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-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 44578728) is [1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1.
What is the InChIKey of [1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is TXTQRXUJILFJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O2/c1-3-40-26-9-6-8-24(19-26)38-21-30(35-31(38)27-12-11-22(2)17-28(27)33)32(39)37-15-13-36(14-16-37)25-18-23-7-4-5-10-29(23)34-20-25/h4-12,17-21H,3,13-16H2,1-2H3.
What are the key properties of [1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 535.62 g/mol, XLogP of 5.90, 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-fluoro-4-methylphenyl)imidazol-4-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 44578728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).