3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

C34H31FN4O4 — CID 24861060

IUPAC3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)
InChIKeyAACZCKZTUMTPKO-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.20
Rot. Bonds7

About 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24861060) has the molecular formula C34H31FN4O4 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24861060
Molecular FormulaC34H31FN4O4
Molecular Weight578.64 g/mol
Exact Mass578.23
IUPAC Name3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIInChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)
InChIKeyAACZCKZTUMTPKO-UHFFFAOYSA-N
XLogP6.20
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24861060) is 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1.
What is the InChIKey of 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is AACZCKZTUMTPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42).
What are the key properties of 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 578.64 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24861060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).