benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C21H20F3N3O2 — CID 97168524

IUPACbenzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)19-25-17-10-4-5-11-18(17)27(19)13-16-9-6-12-26(16)20(28)29-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m1/s1
InChIKeyCDZBWHFUHCVNDX-MRXNPFEDSA-N
MW403.40 g/mol
LogP4.86
Rot. Bonds4

About benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97168524) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID97168524
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Namebenzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)19-25-17-10-4-5-11-18(17)27(19)13-16-9-6-12-26(16)20(28)29-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m1/s1
InChIKeyCDZBWHFUHCVNDX-MRXNPFEDSA-N
XLogP4.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97166653
benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 71648730
benzyl 2-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71646548
benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 25221049
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-[(2-acetylimidazo[4,5-b]pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 97170831
tert-butyl (2R)-2-[[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 97172660
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-(trifluoromethyl)benzimidazole
CID 97168523

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 97168524) is benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1Cn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CDZBWHFUHCVNDX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)19-25-17-10-4-5-11-18(17)27(19)13-16-9-6-12-26(16)20(28)29-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m1/s1.
What are the key properties of benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97168524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).