2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole

C22H28FN3 — CID 163637328

IUPAC2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole
SMILESCc1cccc2nc(CN3CCC(CC[C@H]4C=CC(F)=CC4)C3)n(C)c12
InChIInChI=1S/C22H28FN3/c1-16-4-3-5-20-22(16)25(2)21(24-20)15-26-13-12-18(14-26)7-6-17-8-10-19(23)11-9-17/h3-5,8,10-11,17-18H,6-7,9,12-15H2,1-2H3/t17-,18?/m0/s1
InChIKeyIBHLUYFEHWEMQW-ZENAZSQFSA-N
MW353.49 g/mol
LogP4.91
Rot. Bonds5

About 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole

2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole (PubChem CID 163637328) has the molecular formula C22H28FN3 and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole.

Molecular Properties

Compound Name2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole
PubChem CID163637328
Molecular FormulaC22H28FN3
Molecular Weight353.49 g/mol
Exact Mass353.23
IUPAC Name2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole
SMILESCc1cccc2nc(CN3CCC(CC[C@H]4C=CC(F)=CC4)C3)n(C)c12
InChIInChI=1S/C22H28FN3/c1-16-4-3-5-20-22(16)25(2)21(24-20)15-26-13-12-18(14-26)7-6-17-8-10-19(23)11-9-17/h3-5,8,10-11,17-18H,6-7,9,12-15H2,1-2H3/t17-,18?/m0/s1
InChIKeyIBHLUYFEHWEMQW-ZENAZSQFSA-N
XLogP4.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole?
The IUPAC name of 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole (CID 163637328) is 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole.
What is the SMILES notation for 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole?
The canonical SMILES for 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole is Cc1cccc2nc(CN3CCC(CC[C@H]4C=CC(F)=CC4)C3)n(C)c12.
What is the InChIKey of 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole?
The InChIKey is IBHLUYFEHWEMQW-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H28FN3/c1-16-4-3-5-20-22(16)25(2)21(24-20)15-26-13-12-18(14-26)7-6-17-8-10-19(23)11-9-17/h3-5,8,10-11,17-18H,6-7,9,12-15H2,1-2H3/t17-,18?/m0/s1.
What are the key properties of 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole?
2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole has a molecular weight of 353.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]ethyl]pyrrolidin-1-yl]methyl]-1,7-dimethylbenzimidazole is sourced from PubChem (CID 163637328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).