2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C27H31F2N3O3S — CID 59983296

IUPAC2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)NCc2ccc(F)cc2F)c1C
InChIInChI=1S/C27H31F2N3O3S/c1-5-6-7-14-32-17(2)23(25(33)30-16-19-8-11-20(28)15-22(19)29)31-24(32)18-9-12-21(13-10-18)36-27(3,4)26(34)35/h8-13,15H,5-7,14,16H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyURDLOLTWNDNLKQ-UHFFFAOYSA-N
MW515.63 g/mol
LogP6.21
Rot. Bonds11

About 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983296) has the molecular formula C27H31F2N3O3S and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983296
Molecular FormulaC27H31F2N3O3S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Name2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)NCc2ccc(F)cc2F)c1C
InChIInChI=1S/C27H31F2N3O3S/c1-5-6-7-14-32-17(2)23(25(33)30-16-19-8-11-20(28)15-22(19)29)31-24(32)18-9-12-21(13-10-18)36-27(3,4)26(34)35/h8-13,15H,5-7,14,16H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyURDLOLTWNDNLKQ-UHFFFAOYSA-N
XLogP6.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.21
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-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983296) is 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)NCc2ccc(F)cc2F)c1C.
What is the InChIKey of 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is URDLOLTWNDNLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3S/c1-5-6-7-14-32-17(2)23(25(33)30-16-19-8-11-20(28)15-22(19)29)31-24(32)18-9-12-21(13-10-18)36-27(3,4)26(34)35/h8-13,15H,5-7,14,16H2,1-4H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 515.63 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).