2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid

C27H29F3N4O4 — CID 86269302

IUPAC2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H29F3N4O4/c1-4-26(5-2,25(35)36)15-24-31-22-11-10-21(37-17-19-12-13-33(3)32-19)14-23(22)34(24)16-18-6-8-20(9-7-18)38-27(28,29)30/h6-14H,4-5,15-17H2,1-3H3,(H,35,36)
InChIKeyDGZDRVOJXXXTHC-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.73
Rot. Bonds11

About 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid

2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid (PubChem CID 86269302) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid
PubChem CID86269302
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H29F3N4O4/c1-4-26(5-2,25(35)36)15-24-31-22-11-10-21(37-17-19-12-13-33(3)32-19)14-23(22)34(24)16-18-6-8-20(9-7-18)38-27(28,29)30/h6-14H,4-5,15-17H2,1-3H3,(H,35,36)
InChIKeyDGZDRVOJXXXTHC-UHFFFAOYSA-N
XLogP5.73
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic 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-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid (CID 86269302) is 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid is CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
The InChIKey is DGZDRVOJXXXTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-4-26(5-2,25(35)36)15-24-31-22-11-10-21(37-17-19-12-13-33(3)32-19)14-23(22)34(24)16-18-6-8-20(9-7-18)38-27(28,29)30/h6-14H,4-5,15-17H2,1-3H3,(H,35,36).
What are the key properties of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid?
2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid has a molecular weight of 530.55 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methyl]butanoic acid is sourced from PubChem (CID 86269302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).