3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

C33H27FN4O5 — CID 24861391

IUPAC3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12
InChIInChI=1S/C33H27FN4O5/c34-23-7-5-21(6-8-23)31-35-28(20-38(31)24-9-10-29-30(19-24)43-16-15-42-29)32(39)37-13-11-36(12-14-37)25-17-22-3-1-2-4-26(22)27(18-25)33(40)41/h1-10,17-20H,11-16H2,(H,40,41)
InChIKeyMVJXOVUJJUHESX-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.26
Rot. Bonds5

About 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24861391) has the molecular formula C33H27FN4O5 and a molecular weight of 578.60 g/mol. Its IUPAC name is 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24861391
Molecular FormulaC33H27FN4O5
Molecular Weight578.60 g/mol
Exact Mass578.20
IUPAC Name3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12
InChIInChI=1S/C33H27FN4O5/c34-23-7-5-21(6-8-23)31-35-28(20-38(31)24-9-10-29-30(19-24)43-16-15-42-29)32(39)37-13-11-36(12-14-37)25-17-22-3-1-2-4-26(22)27(18-25)33(40)41/h1-10,17-20H,11-16H2,(H,40,41)
InChIKeyMVJXOVUJJUHESX-UHFFFAOYSA-N
XLogP5.26
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24861391) is 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is O=C(O)c1cc(N2CCN(C(=O)c3cn(-c4ccc5c(c4)OCCO5)c(-c4ccc(F)cc4)n3)CC2)cc2ccccc12.
What is the InChIKey of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is MVJXOVUJJUHESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O5/c34-23-7-5-21(6-8-23)31-35-28(20-38(31)24-9-10-29-30(19-24)43-16-15-42-29)32(39)37-13-11-36(12-14-37)25-17-22-3-1-2-4-26(22)27(18-25)33(40)41/h1-10,17-20H,11-16H2,(H,40,41).
What are the key properties of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 578.60 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24861391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).