(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid

C21H22F3N4O2+ — CID 87837424

IUPAC(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESC[N+]1(Cc2cccc(C(F)(F)F)c2)CCC(n2c(N)nc3ccccc32)[C@H]1C(=O)O
InChIInChI=1S/C21H21F3N4O2/c1-28(12-13-5-4-6-14(11-13)21(22,23)24)10-9-17(18(28)19(29)30)27-16-8-3-2-7-15(16)26-20(27)25/h2-8,11,17-18H,9-10,12H2,1H3,(H2-,25,26,29,30)/p+1/t17?,18-,28?/m0/s1
InChIKeyNFIKPLZTADNVSL-PBRZOGGKSA-O
MW419.43 g/mol
LogP3.68
Rot. Bonds4

About (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid

(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid (PubChem CID 87837424) has the molecular formula C21H22F3N4O2+ and a molecular weight of 419.43 g/mol. Its IUPAC name is (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid
PubChem CID87837424
Molecular FormulaC21H22F3N4O2+
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid
SMILESC[N+]1(Cc2cccc(C(F)(F)F)c2)CCC(n2c(N)nc3ccccc32)[C@H]1C(=O)O
InChIInChI=1S/C21H21F3N4O2/c1-28(12-13-5-4-6-14(11-13)21(22,23)24)10-9-17(18(28)19(29)30)27-16-8-3-2-7-15(16)26-20(27)25/h2-8,11,17-18H,9-10,12H2,1H3,(H2-,25,26,29,30)/p+1/t17?,18-,28?/m0/s1
InChIKeyNFIKPLZTADNVSL-PBRZOGGKSA-O
XLogP3.68
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-(2-aminobenzimidazol-1-yl)piperidin-1-yl]-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 178098504
N-[2-[4-(2-aminobenzimidazol-1-yl)piperidine-1-carbonyl]-5-methyl-1H-indol-3-yl]-3-(trifluoromethyl)benzamide
CID 143687487
2-(1-methylbenzimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83976141
2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17028781
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400
1-[3-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46382209
N-[1-phenyl-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]cyclopropanecarboxamide
CID 143473581
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-(2-bicyclo[2.2.1]heptanyl)-5-(trifluoromethyl)benzimidazol-2-amine
CID 115502118
2-phenyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole
CID 3710716

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid (CID 87837424) is (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid is C[N+]1(Cc2cccc(C(F)(F)F)c2)CCC(n2c(N)nc3ccccc32)[C@H]1C(=O)O.
What is the InChIKey of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is NFIKPLZTADNVSL-PBRZOGGKSA-O. The full InChI is InChI=1S/C21H21F3N4O2/c1-28(12-13-5-4-6-14(11-13)21(22,23)24)10-9-17(18(28)19(29)30)27-16-8-3-2-7-15(16)26-20(27)25/h2-8,11,17-18H,9-10,12H2,1H3,(H2-,25,26,29,30)/p+1/t17?,18-,28?/m0/s1.
What are the key properties of (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid?
(2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-aminobenzimidazol-1-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 87837424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).