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

C33H28F2N4O4 — CID 151780063

IUPAC4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)C3CNCCN3c3ccc(C(=O)O)c4ccccc34)nc2-c2ccc(F)cc2F)c1
InChIInChI=1S/C33H28F2N4O4/c1-2-43-22-7-5-6-21(17-22)39-19-28(37-32(39)26-11-10-20(34)16-27(26)35)31(40)30-18-36-14-15-38(30)29-13-12-25(33(41)42)23-8-3-4-9-24(23)29/h3-13,16-17,19,30,36H,2,14-15,18H2,1H3,(H,41,42)
InChIKeyRUKCBAKWBBERAJ-UHFFFAOYSA-N
MW582.61 g/mol
LogP5.73
Rot. Bonds8

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

4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 151780063) has the molecular formula C33H28F2N4O4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID151780063
Molecular FormulaC33H28F2N4O4
Molecular Weight582.61 g/mol
Exact Mass582.21
IUPAC Name4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)C3CNCCN3c3ccc(C(=O)O)c4ccccc34)nc2-c2ccc(F)cc2F)c1
InChIInChI=1S/C33H28F2N4O4/c1-2-43-22-7-5-6-21(17-22)39-19-28(37-32(39)26-11-10-20(34)16-27(26)35)31(40)30-18-36-14-15-38(30)29-13-12-25(33(41)42)23-8-3-4-9-24(23)29/h3-13,16-17,19,30,36H,2,14-15,18H2,1H3,(H,41,42)
InChIKeyRUKCBAKWBBERAJ-UHFFFAOYSA-N
XLogP5.73
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 151780063) is 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is CCOc1cccc(-n2cc(C(=O)C3CNCCN3c3ccc(C(=O)O)c4ccccc34)nc2-c2ccc(F)cc2F)c1.
What is the InChIKey of 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is RUKCBAKWBBERAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O4/c1-2-43-22-7-5-6-21(17-22)39-19-28(37-32(39)26-11-10-20(34)16-27(26)35)31(40)30-18-36-14-15-38(30)29-13-12-25(33(41)42)23-8-3-4-9-24(23)29/h3-13,16-17,19,30,36H,2,14-15,18H2,1H3,(H,41,42).
What are the key properties of 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 582.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 151780063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).