benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C21H20F3N3O2 — CID 71648730

IUPACbenzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)C1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)19-25-17-8-4-5-9-18(17)27(19)13-16-10-11-26(12-16)20(28)29-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKeyVKJNBYLIZGTWMK-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.71
Rot. Bonds4

About benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 71648730) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID71648730
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Namebenzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)C1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)19-25-17-8-4-5-9-18(17)27(19)13-16-10-11-26(12-16)20(28)29-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKeyVKJNBYLIZGTWMK-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97168524
benzyl 3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 71649890
benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97169469
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
CID 71628871
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-(trifluoromethyl)benzimidazole
CID 97168523
benzyl (3R)-3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 97166677
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl 3-[[2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 71649918
4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432498
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 71648730) is benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)C1.
What is the InChIKey of benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VKJNBYLIZGTWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)19-25-17-8-4-5-9-18(17)27(19)13-16-10-11-26(12-16)20(28)29-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2.
What are the key properties of benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71648730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).