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

C34H29FN4O5 — CID 24861394

IUPAC3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C34H29FN4O5/c1-21-6-8-26(28(35)16-21)32-36-29(20-39(32)23-7-9-30-31(19-23)44-15-14-43-30)33(40)38-12-10-37(11-13-38)24-17-22-4-2-3-5-25(22)27(18-24)34(41)42/h2-9,16-20H,10-15H2,1H3,(H,41,42)
InChIKeyVADRQOUYFHAIEA-UHFFFAOYSA-N
MW592.63 g/mol
LogP5.57
Rot. Bonds5

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

3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 24861394) has the molecular formula C34H29FN4O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)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-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID24861394
Molecular FormulaC34H29FN4O5
Molecular Weight592.63 g/mol
Exact Mass592.21
IUPAC Name3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C34H29FN4O5/c1-21-6-8-26(28(35)16-21)32-36-29(20-39(32)23-7-9-30-31(19-23)44-15-14-43-30)33(40)38-12-10-37(11-13-38)24-17-22-4-2-3-5-25(22)27(18-24)34(41)42/h2-9,16-20H,10-15H2,1H3,(H,41,42)
InChIKeyVADRQOUYFHAIEA-UHFFFAOYSA-N
XLogP5.57
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.57
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-(2-fluoro-4-methylphenyl)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-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 24861394) is 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)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-(2-fluoro-4-methylphenyl)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-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)cn2-c2ccc3c(c2)OCCO3)c(F)c1.
What is the InChIKey of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is VADRQOUYFHAIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O5/c1-21-6-8-26(28(35)16-21)32-36-29(20-39(32)23-7-9-30-31(19-23)44-15-14-43-30)33(40)38-12-10-37(11-13-38)24-17-22-4-2-3-5-25(22)27(18-24)34(41)42/h2-9,16-20H,10-15H2,1H3,(H,41,42).
What are the key properties of 3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 592.63 g/mol, XLogP of 5.57, 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-(2-fluoro-4-methylphenyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 24861394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).