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

C33H28F2N4O4 — CID 24861114

IUPAC3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2F)c1
InChIInChI=1S/C33H28F2N4O4/c1-2-43-25-8-5-7-23(18-25)39-20-30(36-31(39)27-11-10-22(34)17-29(27)35)32(40)38-14-12-37(13-15-38)24-16-21-6-3-4-9-26(21)28(19-24)33(41)42/h3-11,16-20H,2,12-15H2,1H3,(H,41,42)
InChIKeyZGSKQTIQDRWKLV-UHFFFAOYSA-N
MW582.61 g/mol
LogP6.03
Rot. Bonds7

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

3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24861114) has the molecular formula C33H28F2N4O4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24861114
Molecular FormulaC33H28F2N4O4
Molecular Weight582.61 g/mol
Exact Mass582.21
IUPAC Name3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(F)cc2F)c1
InChIInChI=1S/C33H28F2N4O4/c1-2-43-25-8-5-7-23(18-25)39-20-30(36-31(39)27-11-10-22(34)17-29(27)35)32(40)38-14-12-37(13-15-38)24-16-21-6-3-4-9-26(21)28(19-24)33(41)42/h3-11,16-20H,2,12-15H2,1H3,(H,41,42)
InChIKeyZGSKQTIQDRWKLV-UHFFFAOYSA-N
XLogP6.03
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24861114) is 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)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)cc2F)c1.
What is the InChIKey of 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is ZGSKQTIQDRWKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O4/c1-2-43-25-8-5-7-23(18-25)39-20-30(36-31(39)27-11-10-22(34)17-29(27)35)32(40)38-14-12-37(13-15-38)24-16-21-6-3-4-9-26(21)28(19-24)33(41)42/h3-11,16-20H,2,12-15H2,1H3,(H,41,42).
What are the key properties of 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[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 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24861114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).