5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole

C23H17Cl2F3N4 — CID 57394335

IUPAC5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1-c1ccnc(N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C23H17Cl2F3N4/c24-16-11-18-19(12-17(16)25)31-22(30-18)20-6-3-9-32(20)21-10-13(7-8-29-21)14-4-1-2-5-15(14)23(26,27)28/h1-2,4-5,7-8,10-12,20H,3,6,9H2,(H,30,31)/t20-/m0/s1
InChIKeyGTVDUKQXMWMBQT-FQEVSTJZSA-N
MW477.32 g/mol
LogP7.29
Rot. Bonds3

About 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole

5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57394335) has the molecular formula C23H17Cl2F3N4 and a molecular weight of 477.32 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57394335
Molecular FormulaC23H17Cl2F3N4
Molecular Weight477.32 g/mol
Exact Mass476.08
IUPAC Name5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1-c1ccnc(N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C23H17Cl2F3N4/c24-16-11-18-19(12-17(16)25)31-22(30-18)20-6-3-9-32(20)21-10-13(7-8-29-21)14-4-1-2-5-15(14)23(26,27)28/h1-2,4-5,7-8,10-12,20H,3,6,9H2,(H,30,31)/t20-/m0/s1
InChIKeyGTVDUKQXMWMBQT-FQEVSTJZSA-N
XLogP7.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.32
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57394335) is 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole is FC(F)(F)c1ccccc1-c1ccnc(N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)c1.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is GTVDUKQXMWMBQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17Cl2F3N4/c24-16-11-18-19(12-17(16)25)31-22(30-18)20-6-3-9-32(20)21-10-13(7-8-29-21)14-4-1-2-5-15(14)23(26,27)28/h1-2,4-5,7-8,10-12,20H,3,6,9H2,(H,30,31)/t20-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 477.32 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2S)-1-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57394335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).