2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid

C22H25ClF3N5O2 — CID 69376773

IUPAC2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid
SMILESCN(C)CCCn1c(C(N)(Cc2cc(Cl)c(N)c(C(F)(F)F)c2)C(=O)O)nc2ccccc21
InChIInChI=1S/C22H25ClF3N5O2/c1-30(2)8-5-9-31-17-7-4-3-6-16(17)29-19(31)21(28,20(32)33)12-13-10-14(22(24,25)26)18(27)15(23)11-13/h3-4,6-7,10-11H,5,8-9,12,27-28H2,1-2H3,(H,32,33)
InChIKeyKRBGTTXLHAWNCJ-UHFFFAOYSA-N
MW483.92 g/mol
LogP3.72
Rot. Bonds8

About 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid

2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid (PubChem CID 69376773) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid
PubChem CID69376773
Molecular FormulaC22H25ClF3N5O2
Molecular Weight483.92 g/mol
Exact Mass483.16
IUPAC Name2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid
SMILESCN(C)CCCn1c(C(N)(Cc2cc(Cl)c(N)c(C(F)(F)F)c2)C(=O)O)nc2ccccc21
InChIInChI=1S/C22H25ClF3N5O2/c1-30(2)8-5-9-31-17-7-4-3-6-16(17)29-19(31)21(28,20(32)33)12-13-10-14(22(24,25)26)18(27)15(23)11-13/h3-4,6-7,10-11H,5,8-9,12,27-28H2,1-2H3,(H,32,33)
InChIKeyKRBGTTXLHAWNCJ-UHFFFAOYSA-N
XLogP3.72
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid
CID 69374525
(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 69375044
(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 69374524
(2R)-2-amino-3-(4-amino-3,5-dibromophenyl)-2-[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]propanoic acid
CID 69374265
[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide
CID 154490405
2-acetamido-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 91119279
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
2-amino-2-[7-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3-(3,4-dibromophenyl)propanoic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 69375854
2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-N'-hydroxyethanimidamide
CID 114526601
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid (CID 69376773) is 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid is CN(C)CCCn1c(C(N)(Cc2cc(Cl)c(N)c(C(F)(F)F)c2)C(=O)O)nc2ccccc21.
What is the InChIKey of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid?
The InChIKey is KRBGTTXLHAWNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-30(2)8-5-9-31-17-7-4-3-6-16(17)29-19(31)21(28,20(32)33)12-13-10-14(22(24,25)26)18(27)15(23)11-13/h3-4,6-7,10-11H,5,8-9,12,27-28H2,1-2H3,(H,32,33).
What are the key properties of 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid?
2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 483.92 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 69376773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).