3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

C30H24F3N3O3 — CID 24887911

IUPAC3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)nc(Cc1ccc3ccccc3c1)n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H24F3N3O3/c31-30(32,33)24-7-3-4-20(15-24)18-36-26-11-10-23(29(39)34-13-12-28(37)38)17-25(26)35-27(36)16-19-8-9-21-5-1-2-6-22(21)14-19/h1-11,14-15,17H,12-13,16,18H2,(H,34,39)(H,37,38)
InChIKeyJCAIVNMASUMLJI-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.05
Rot. Bonds8

About 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 24887911) has the molecular formula C30H24F3N3O3 and a molecular weight of 531.53 g/mol. Its IUPAC name is 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID24887911
Molecular FormulaC30H24F3N3O3
Molecular Weight531.53 g/mol
Exact Mass531.18
IUPAC Name3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)nc(Cc1ccc3ccccc3c1)n2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H24F3N3O3/c31-30(32,33)24-7-3-4-20(15-24)18-36-26-11-10-23(29(39)34-13-12-28(37)38)17-25(26)35-27(36)16-19-8-9-21-5-1-2-6-22(21)14-19/h1-11,14-15,17H,12-13,16,18H2,(H,34,39)(H,37,38)
InChIKeyJCAIVNMASUMLJI-UHFFFAOYSA-N
XLogP6.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 24887911) is 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)nc(Cc1ccc3ccccc3c1)n2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is JCAIVNMASUMLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O3/c31-30(32,33)24-7-3-4-20(15-24)18-36-26-11-10-23(29(39)34-13-12-28(37)38)17-25(26)35-27(36)16-19-8-9-21-5-1-2-6-22(21)14-19/h1-11,14-15,17H,12-13,16,18H2,(H,34,39)(H,37,38).
What are the key properties of 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 531.53 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 24887911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).