3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C35H30F4N4O6 — CID 44578769

IUPAC3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H29FN4O4.C2HF3O2/c1-2-42-27-8-5-7-25(19-27)38-21-30(35-31(38)22-10-12-24(34)13-11-22)32(39)37-16-14-36(15-17-37)26-18-23-6-3-4-9-28(23)29(20-26)33(40)41;3-2(4,5)1(6)7/h3-13,18-21H,2,14-17H2,1H3,(H,40,41);(H,6,7)
InChIKeyDNNOGHVXPYIKFW-UHFFFAOYSA-N
MW678.64 g/mol
LogP6.52
Rot. Bonds7

About 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid

3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 44578769) has the molecular formula C35H30F4N4O6 and a molecular weight of 678.64 g/mol. Its IUPAC name is 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID44578769
Molecular FormulaC35H30F4N4O6
Molecular Weight678.64 g/mol
Exact Mass678.21
IUPAC Name3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H29FN4O4.C2HF3O2/c1-2-42-27-8-5-7-25(19-27)38-21-30(35-31(38)22-10-12-24(34)13-11-22)32(39)37-16-14-36(15-17-37)26-18-23-6-3-4-9-28(23)29(20-26)33(40)41;3-2(4,5)1(6)7/h3-13,18-21H,2,14-17H2,1H3,(H,40,41);(H,6,7)
InChIKeyDNNOGHVXPYIKFW-UHFFFAOYSA-N
XLogP6.52
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic 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-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 44578769) is 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DNNOGHVXPYIKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4.C2HF3O2/c1-2-42-27-8-5-7-25(19-27)38-21-30(35-31(38)22-10-12-24(34)13-11-22)32(39)37-16-14-36(15-17-37)26-18-23-6-3-4-9-28(23)29(20-26)33(40)41;3-2(4,5)1(6)7/h3-13,18-21H,2,14-17H2,1H3,(H,40,41);(H,6,7).
What are the key properties of 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 678.64 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44578769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).