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

C33H29FN4O4 — CID 24861113

IUPAC3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C33H29FN4O4/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/h3-13,18-21H,2,14-17H2,1H3,(H,40,41)
InChIKeyRLTYKXXMMIJIHK-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.89
Rot. Bonds7

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

3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24861113) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24861113
Molecular FormulaC33H29FN4O4
Molecular Weight564.62 g/mol
Exact Mass564.22
IUPAC Name3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1
InChIInChI=1S/C33H29FN4O4/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/h3-13,18-21H,2,14-17H2,1H3,(H,40,41)
InChIKeyRLTYKXXMMIJIHK-UHFFFAOYSA-N
XLogP5.89
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24861113) is 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic 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?
The canonical SMILES for 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is RLTYKXXMMIJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/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/h3-13,18-21H,2,14-17H2,1H3,(H,40,41).
What are the key properties of 3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[1-(3-ethoxyphenyl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 564.62 g/mol, XLogP of 5.89, 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-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24861113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).