2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C26H28F3N3O4S — CID 59983279

IUPAC2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C26H28F3N3O4S/c1-16-21(23(33)30-19-10-8-18(9-11-19)26(27,28)29)31-22(32(16)14-5-15-36-4)17-6-12-20(13-7-17)37-25(2,3)24(34)35/h6-13H,5,14-15H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyFHLOFHABNQENKR-UHFFFAOYSA-N
MW535.59 g/mol
LogP6.12
Rot. Bonds10

About 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983279) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983279
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC Name2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C26H28F3N3O4S/c1-16-21(23(33)30-19-10-8-18(9-11-19)26(27,28)29)31-22(32(16)14-5-15-36-4)17-6-12-20(13-7-17)37-25(2,3)24(34)35/h6-13H,5,14-15H2,1-4H3,(H,30,33)(H,34,35)
InChIKeyFHLOFHABNQENKR-UHFFFAOYSA-N
XLogP6.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983279) is 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is FHLOFHABNQENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-16-21(23(33)30-19-10-8-18(9-11-19)26(27,28)29)31-22(32(16)14-5-15-36-4)17-6-12-20(13-7-17)37-25(2,3)24(34)35/h6-13H,5,14-15H2,1-4H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 535.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-methoxypropyl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).