2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C28H34FN3O3S — CID 59983244

IUPAC2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(F)cc2C)c1C
InChIInChI=1S/C28H34FN3O3S/c1-6-7-8-9-16-32-19(3)24(26(33)30-23-15-12-21(29)17-18(23)2)31-25(32)20-10-13-22(14-11-20)36-28(4,5)27(34)35/h10-15,17H,6-9,16H2,1-5H3,(H,30,33)(H,34,35)
InChIKeyKCDCWDYWDGGWBF-UHFFFAOYSA-N
MW511.66 g/mol
LogP7.09
Rot. Bonds11

About 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983244) has the molecular formula C28H34FN3O3S and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983244
Molecular FormulaC28H34FN3O3S
Molecular Weight511.66 g/mol
Exact Mass511.23
IUPAC Name2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(F)cc2C)c1C
InChIInChI=1S/C28H34FN3O3S/c1-6-7-8-9-16-32-19(3)24(26(33)30-23-15-12-21(29)17-18(23)2)31-25(32)20-10-13-22(14-11-20)36-28(4,5)27(34)35/h10-15,17H,6-9,16H2,1-5H3,(H,30,33)(H,34,35)
InChIKeyKCDCWDYWDGGWBF-UHFFFAOYSA-N
XLogP7.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983244) is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(F)cc2C)c1C.
What is the InChIKey of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is KCDCWDYWDGGWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3S/c1-6-7-8-9-16-32-19(3)24(26(33)30-23-15-12-21(29)17-18(23)2)31-25(32)20-10-13-22(14-11-20)36-28(4,5)27(34)35/h10-15,17H,6-9,16H2,1-5H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 511.66 g/mol, XLogP of 7.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-hexyl-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).