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

C26H30F3N3O2 — CID 118310465

IUPAC3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O2/c1-16-12-20(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-19-8-6-18(7-9-19)26(27,28)29/h4,6-10,13,16,20H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,20+/m1/s1
InChIKeySWIBIFMDDCTZKY-UZLBHIALSA-N
MW473.54 g/mol
LogP7.20
Rot. Bonds6

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

3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (PubChem CID 118310465) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
PubChem CID118310465
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O2/c1-16-12-20(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-19-8-6-18(7-9-19)26(27,28)29/h4,6-10,13,16,20H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,20+/m1/s1
InChIKeySWIBIFMDDCTZKY-UZLBHIALSA-N
XLogP7.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid (CID 118310465) is 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is C[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is SWIBIFMDDCTZKY-UZLBHIALSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-16-12-20(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-19-8-6-18(7-9-19)26(27,28)29/h4,6-10,13,16,20H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)/t16-,20+/m1/s1.
What are the key properties of 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid?
3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 473.54 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).