2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C48H52F6N6O6 — CID 159154051

IUPAC2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)O)cc32)CC(C)(C)C1.C[C@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)O)cc32)CC(C)(C)C1
InChIInChI=1S/2C24H26F3N3O3/c2*1-14-10-17(13-23(2,3)12-14)30-20-11-15(21(31)32)4-9-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h2*4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t2*14-,17-/m10/s1
InChIKeyKJQXOZGQKORSHH-QMGGJZHNSA-N
MW922.97 g/mol
LogP13.53
Rot. Bonds10

About 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 159154051) has the molecular formula C48H52F6N6O6 and a molecular weight of 922.97 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
PubChem CID159154051
Molecular FormulaC48H52F6N6O6
Molecular Weight922.97 g/mol
Exact Mass922.39
IUPAC Name2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
SMILESC[C@@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)O)cc32)CC(C)(C)C1.C[C@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)O)cc32)CC(C)(C)C1
InChIInChI=1S/2C24H26F3N3O3/c2*1-14-10-17(13-23(2,3)12-14)30-20-11-15(21(31)32)4-9-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h2*4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t2*14-,17-/m10/s1
InChIKeyKJQXOZGQKORSHH-QMGGJZHNSA-N
XLogP13.53
TPSA152.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.97
LogP ≤ 513.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 159154051) is 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is C[C@@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)O)cc32)CC(C)(C)C1.C[C@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(C(=O)O)cc32)CC(C)(C)C1.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
The InChIKey is KJQXOZGQKORSHH-QMGGJZHNSA-N. The full InChI is InChI=1S/2C24H26F3N3O3/c2*1-14-10-17(13-23(2,3)12-14)30-20-11-15(21(31)32)4-9-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h2*4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t2*14-,17-/m10/s1.
What are the key properties of 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?
2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 922.97 g/mol, XLogP of 13.53, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;2-[4-(trifluoromethoxy)anilino]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159154051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).