3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid

C19H18F3N3O2 — CID 122044144

IUPAC3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid
SMILESCn1c(CNc2cccc(CCC(=O)O)c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H18F3N3O2/c1-25-16-7-6-13(19(20,21)22)10-15(16)24-17(25)11-23-14-4-2-3-12(9-14)5-8-18(26)27/h2-4,6-7,9-10,23H,5,8,11H2,1H3,(H,26,27)
InChIKeyFYBZUCNDRYSIMC-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.22
Rot. Bonds6

About 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid

3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid (PubChem CID 122044144) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid
PubChem CID122044144
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid
SMILESCn1c(CNc2cccc(CCC(=O)O)c2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H18F3N3O2/c1-25-16-7-6-13(19(20,21)22)10-15(16)24-17(25)11-23-14-4-2-3-12(9-14)5-8-18(26)27/h2-4,6-7,9-10,23H,5,8,11H2,1H3,(H,26,27)
InChIKeyFYBZUCNDRYSIMC-UHFFFAOYSA-N
XLogP4.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-tert-butyl-1-methylbenzimidazol-2-yl)propanoic acid
CID 84638243
1-[3-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46382209
methyl 2-[3-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]acetate
CID 75518351
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-4-pyrazol-1-ylbutanamide
CID 118775554
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]cyclopropanamine
CID 80711654
2-[(dimethylsulfamoylamino)methyl]-1-methyl-5-(trifluoromethyl)benzimidazole
CID 131948620
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 138808486
3-chloro-N-[(1,5-dimethylbenzimidazol-2-yl)methyl]aniline
CID 60835526
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
CID 122044243
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]oxolane-3-carboxamide
CID 118778674

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid (CID 122044144) is 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid is Cn1c(CNc2cccc(CCC(=O)O)c2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid?
The InChIKey is FYBZUCNDRYSIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-25-16-7-6-13(19(20,21)22)10-15(16)24-17(25)11-23-14-4-2-3-12(9-14)5-8-18(26)27/h2-4,6-7,9-10,23H,5,8,11H2,1H3,(H,26,27).
What are the key properties of 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid?
3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid has a molecular weight of 377.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).