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

C25H28F3N3O3 — CID 118310504

IUPAC3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CCC[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)C1
InChIInChI=1S/C25H28F3N3O3/c1-24(2)13-3-4-18(15-24)31-21-11-5-16(6-12-22(32)33)14-20(21)30-23(31)29-17-7-9-19(10-8-17)34-25(26,27)28/h5,7-11,14,18H,3-4,6,12-13,15H2,1-2H3,(H,29,30)(H,32,33)/t18-/m0/s1
InChIKeyMDIKLUQTOPSIDZ-SFHVURJKSA-N
MW475.51 g/mol
LogP6.84
Rot. Bonds7

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

3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 118310504) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID118310504
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CCC[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)C1
InChIInChI=1S/C25H28F3N3O3/c1-24(2)13-3-4-18(15-24)31-21-11-5-16(6-12-22(32)33)14-20(21)30-23(31)29-17-7-9-19(10-8-17)34-25(26,27)28/h5,7-11,14,18H,3-4,6,12-13,15H2,1-2H3,(H,29,30)(H,32,33)/t18-/m0/s1
InChIKeyMDIKLUQTOPSIDZ-SFHVURJKSA-N
XLogP6.84
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 118310504) is 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is CC1(C)CCC[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)C1.
What is the InChIKey of 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is MDIKLUQTOPSIDZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-24(2)13-3-4-18(15-24)31-21-11-5-16(6-12-22(32)33)14-20(21)30-23(31)29-17-7-9-19(10-8-17)34-25(26,27)28/h5,7-11,14,18H,3-4,6,12-13,15H2,1-2H3,(H,29,30)(H,32,33)/t18-/m0/s1.
What are the key properties of 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 475.51 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).