2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid

C27H30F3N3O3S — CID 10119389

IUPAC2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C27H30F3N3O3S/c1-5-6-7-16-33-17(2)22(24(34)31-20-12-10-19(11-13-20)27(28,29)30)32-23(33)18-8-14-21(15-9-18)37-26(3,4)25(35)36/h8-15H,5-7,16H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyLZMPEFFADKOVJJ-UHFFFAOYSA-N
MW533.62 g/mol
LogP7.28
Rot. Bonds10

About 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 10119389) has the molecular formula C27H30F3N3O3S and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID10119389
Molecular FormulaC27H30F3N3O3S
Molecular Weight533.62 g/mol
Exact Mass533.20
IUPAC Name2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C27H30F3N3O3S/c1-5-6-7-16-33-17(2)22(24(34)31-20-12-10-19(11-13-20)27(28,29)30)32-23(33)18-8-14-21(15-9-18)37-26(3,4)25(35)36/h8-15H,5-7,16H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyLZMPEFFADKOVJJ-UHFFFAOYSA-N
XLogP7.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (CID 10119389) is 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is CCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is LZMPEFFADKOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3S/c1-5-6-7-16-33-17(2)22(24(34)31-20-12-10-19(11-13-20)27(28,29)30)32-23(33)18-8-14-21(15-9-18)37-26(3,4)25(35)36/h8-15H,5-7,16H2,1-4H3,(H,31,34)(H,35,36).
What are the key properties of 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 533.62 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 10119389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).