3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid

C26H30F3N3O3 — CID 162610453

IUPAC3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)O1
InChIInChI=1S/C26H30F3N3O3/c1-24(2)14-19(15-25(3,4)35-24)32-21-11-5-16(6-12-22(33)34)13-20(21)31-23(32)30-18-9-7-17(8-10-18)26(27,28)29/h5,7-11,13,19H,6,12,14-15H2,1-4H3,(H,30,31)(H,33,34)
InChIKeySELISUUEQFNQNY-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.72
Rot. Bonds6

About 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid

3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 162610453) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID162610453
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)O1
InChIInChI=1S/C26H30F3N3O3/c1-24(2)14-19(15-25(3,4)35-24)32-21-11-5-16(6-12-22(33)34)13-20(21)31-23(32)30-18-9-7-17(8-10-18)26(27,28)29/h5,7-11,13,19H,6,12,14-15H2,1-4H3,(H,30,31)(H,33,34)
InChIKeySELISUUEQFNQNY-UHFFFAOYSA-N
XLogP6.72
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 130219237
3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 162610441
4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid
CID 118310671
3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310601
3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573835
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
CID 155290410
3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 135260375
N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide;N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
CID 158404138
methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 139419485
6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446953
3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 138488133

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid (CID 162610453) is 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid is CC1(C)CC(n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)O1.
What is the InChIKey of 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is SELISUUEQFNQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-24(2)14-19(15-25(3,4)35-24)32-21-11-5-16(6-12-22(33)34)13-20(21)31-23(32)30-18-9-7-17(8-10-18)26(27,28)29/h5,7-11,13,19H,6,12,14-15H2,1-4H3,(H,30,31)(H,33,34).
What are the key properties of 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 489.54 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 162610453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).