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

C25H28F3N3O3 — CID 118310381

IUPAC2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H28F3N3O3/c1-15-10-18(14-24(2,3)13-15)31-21-9-4-16(12-22(32)33)11-20(21)30-23(31)29-17-5-7-19(8-6-17)34-25(26,27)28/h4-9,11,15,18H,10,12-14H2,1-3H3,(H,29,30)(H,32,33)/t15-,18+/m0/s1
InChIKeyRMFIERQLLAPUDQ-MAUKXSAKSA-N
MW475.51 g/mol
LogP6.69
Rot. Bonds6

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

2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid (PubChem CID 118310381) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
PubChem CID118310381
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H28F3N3O3/c1-15-10-18(14-24(2,3)13-15)31-21-9-4-16(12-22(32)33)11-20(21)30-23(31)29-17-5-7-19(8-6-17)34-25(26,27)28/h4-9,11,15,18H,10,12-14H2,1-3H3,(H,29,30)(H,32,33)/t15-,18+/m0/s1
InChIKeyRMFIERQLLAPUDQ-MAUKXSAKSA-N
XLogP6.69
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid (CID 118310381) is 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?
The InChIKey is RMFIERQLLAPUDQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-15-10-18(14-24(2,3)13-15)31-21-9-4-16(12-22(32)33)11-20(21)30-23(31)29-17-5-7-19(8-6-17)34-25(26,27)28/h4-9,11,15,18H,10,12-14H2,1-3H3,(H,29,30)(H,32,33)/t15-,18+/m0/s1.
What are the key properties of 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid?
2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid has a molecular weight of 475.51 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 118310381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).