6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole

C22H22F4N4 — CID 123606424

IUPAC6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1c(F)c(N2CCCC2c2ccc3nc[nH]c3c2)c(F)c(F)c1N1CCCCC1
InChIInChI=1S/C22H22F4N4/c23-17-19(25)22(20(26)18(24)21(17)29-8-2-1-3-9-29)30-10-4-5-16(30)13-6-7-14-15(11-13)28-12-27-14/h6-7,11-12,16H,1-5,8-10H2,(H,27,28)
InChIKeyVJEKRRSHSHCJIY-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.45
Rot. Bonds3

About 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole

6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123606424) has the molecular formula C22H22F4N4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID123606424
Molecular FormulaC22H22F4N4
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1c(F)c(N2CCCC2c2ccc3nc[nH]c3c2)c(F)c(F)c1N1CCCCC1
InChIInChI=1S/C22H22F4N4/c23-17-19(25)22(20(26)18(24)21(17)29-8-2-1-3-9-29)30-10-4-5-16(30)13-6-7-14-15(11-13)28-12-27-14/h6-7,11-12,16H,1-5,8-10H2,(H,27,28)
InChIKeyVJEKRRSHSHCJIY-UHFFFAOYSA-N
XLogP5.45
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole (CID 123606424) is 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole is Fc1c(F)c(N2CCCC2c2ccc3nc[nH]c3c2)c(F)c(F)c1N1CCCCC1.
What is the InChIKey of 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is VJEKRRSHSHCJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4/c23-17-19(25)22(20(26)18(24)21(17)29-8-2-1-3-9-29)30-10-4-5-16(30)13-6-7-14-15(11-13)28-12-27-14/h6-7,11-12,16H,1-5,8-10H2,(H,27,28).
What are the key properties of 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole?
6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 418.44 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3,5,6-tetrafluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123606424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).