2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid

C29H35F3N4O5 — CID 144901848

IUPAC2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
SMILESC[C@H]1C[C@@H](Cn2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)CC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C29H35F3N4O5/c1-18-11-19(14-28(2,3)13-18)15-36-24-10-9-22(40-17-25(37)35(4)16-26(38)39)12-23(24)34-27(36)33-20-5-7-21(8-6-20)41-29(30,31)32/h5-10,12,18-19H,11,13-17H2,1-4H3,(H,33,34)(H,38,39)/t18-,19+/m0/s1
InChIKeyYBTQOVZHOUODGJ-RBUKOAKNSA-N
MW576.62 g/mol
LogP6.06
Rot. Bonds10

About 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid

2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid (PubChem CID 144901848) has the molecular formula C29H35F3N4O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
PubChem CID144901848
Molecular FormulaC29H35F3N4O5
Molecular Weight576.62 g/mol
Exact Mass576.26
IUPAC Name2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
SMILESC[C@H]1C[C@@H](Cn2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)CC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C29H35F3N4O5/c1-18-11-19(14-28(2,3)13-18)15-36-24-10-9-22(40-17-25(37)35(4)16-26(38)39)12-23(24)34-27(36)33-20-5-7-21(8-6-20)41-29(30,31)32/h5-10,12,18-19H,11,13-17H2,1-4H3,(H,33,34)(H,38,39)/t18-,19+/m0/s1
InChIKeyYBTQOVZHOUODGJ-RBUKOAKNSA-N
XLogP6.06
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic 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-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid (CID 144901848) is 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid is C[C@H]1C[C@@H](Cn2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)CC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The InChIKey is YBTQOVZHOUODGJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H35F3N4O5/c1-18-11-19(14-28(2,3)13-18)15-36-24-10-9-22(40-17-25(37)35(4)16-26(38)39)12-23(24)34-27(36)33-20-5-7-21(8-6-20)41-29(30,31)32/h5-10,12,18-19H,11,13-17H2,1-4H3,(H,33,34)(H,38,39)/t18-,19+/m0/s1.
What are the key properties of 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid has a molecular weight of 576.62 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid is sourced from PubChem (CID 144901848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).