3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

C27H32F3N3O3 — CID 118310562

IUPAC3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-25(2)14-19(15-26(3,4)16-25)33-22-11-5-17(6-12-23(34)35)13-21(22)32-24(33)31-18-7-9-20(10-8-18)36-27(28,29)30/h5,7-11,13,19H,6,12,14-16H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyKKWAQTUVJHAPJY-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.47
Rot. Bonds7

About 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 118310562) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID118310562
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-25(2)14-19(15-26(3,4)16-25)33-22-11-5-17(6-12-23(34)35)13-21(22)32-24(33)31-18-7-9-20(10-8-18)36-27(28,29)30/h5,7-11,13,19H,6,12,14-16H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyKKWAQTUVJHAPJY-UHFFFAOYSA-N
XLogP7.47
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 118310562) is 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is CC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is KKWAQTUVJHAPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-25(2)14-19(15-26(3,4)16-25)33-22-11-5-17(6-12-23(34)35)13-21(22)32-24(33)31-18-7-9-20(10-8-18)36-27(28,29)30/h5,7-11,13,19H,6,12,14-16H2,1-4H3,(H,31,32)(H,34,35).
What are the key properties of 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 503.57 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).