benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C26H22F3N3O2 — CID 25262059

IUPACbenzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)20-11-8-18(9-12-20)19-10-13-21-22(15-19)31-24(30-21)23-7-4-14-32(23)25(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,23H,4,7,14,16H2,(H,30,31)/t23-/m0/s1
InChIKeyNCGQECPHCAQJRL-QHCPKHFHSA-N
MW465.48 g/mol
LogP6.72
Rot. Bonds4

About benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 25262059) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID25262059
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Namebenzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)20-11-8-18(9-12-20)19-10-13-21-22(15-19)31-24(30-21)23-7-4-14-32(23)25(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,23H,4,7,14,16H2,(H,30,31)/t23-/m0/s1
InChIKeyNCGQECPHCAQJRL-QHCPKHFHSA-N
XLogP6.72
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 25262059) is benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1.
What is the InChIKey of benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NCGQECPHCAQJRL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)20-11-8-18(9-12-20)19-10-13-21-22(15-19)31-24(30-21)23-7-4-14-32(23)25(33)34-16-17-5-2-1-3-6-17/h1-3,5-6,8-13,15,23H,4,7,14,16H2,(H,30,31)/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[6-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25262059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).