2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole

C23H27FN4 — CID 59568380

IUPAC2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole
SMILESCn1c(-c2cccc(N3CCC(N4CC[C@@H](F)C4)CC3)c2)nc2ccccc21
InChIInChI=1S/C23H27FN4/c1-26-22-8-3-2-7-21(22)25-23(26)17-5-4-6-20(15-17)27-13-10-19(11-14-27)28-12-9-18(24)16-28/h2-8,15,18-19H,9-14,16H2,1H3/t18-/m1/s1
InChIKeyXWOPNIKTJNFDBD-GOSISDBHSA-N
MW378.50 g/mol
LogP4.25
Rot. Bonds3

About 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole

2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole (PubChem CID 59568380) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole
PubChem CID59568380
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole
SMILESCn1c(-c2cccc(N3CCC(N4CC[C@@H](F)C4)CC3)c2)nc2ccccc21
InChIInChI=1S/C23H27FN4/c1-26-22-8-3-2-7-21(22)25-23(26)17-5-4-6-20(15-17)27-13-10-19(11-14-27)28-12-9-18(24)16-28/h2-8,15,18-19H,9-14,16H2,1H3/t18-/m1/s1
InChIKeyXWOPNIKTJNFDBD-GOSISDBHSA-N
XLogP4.25
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole?
The IUPAC name of 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole (CID 59568380) is 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole is Cn1c(-c2cccc(N3CCC(N4CC[C@@H](F)C4)CC3)c2)nc2ccccc21.
What is the InChIKey of 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole?
The InChIKey is XWOPNIKTJNFDBD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27FN4/c1-26-22-8-3-2-7-21(22)25-23(26)17-5-4-6-20(15-17)27-13-10-19(11-14-27)28-12-9-18(24)16-28/h2-8,15,18-19H,9-14,16H2,1H3/t18-/m1/s1.
What are the key properties of 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole?
2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole has a molecular weight of 378.50 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-methylbenzimidazole is sourced from PubChem (CID 59568380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).