2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole

C20H21F2N3O2S — CID 92626585

IUPAC2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole
SMILESCn1c([C@@H]2CCCN(S(=O)(=O)Cc3cc(F)cc(F)c3)C2)nc2ccccc21
InChIInChI=1S/C20H21F2N3O2S/c1-24-19-7-3-2-6-18(19)23-20(24)15-5-4-8-25(12-15)28(26,27)13-14-9-16(21)11-17(22)10-14/h2-3,6-7,9-11,15H,4-5,8,12-13H2,1H3/t15-/m1/s1
InChIKeyFZBQXAFZHZEWMZ-OAHLLOKOSA-N
MW405.47 g/mol
LogP3.56
Rot. Bonds4

About 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole

2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole (PubChem CID 92626585) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole
PubChem CID92626585
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole
SMILESCn1c([C@@H]2CCCN(S(=O)(=O)Cc3cc(F)cc(F)c3)C2)nc2ccccc21
InChIInChI=1S/C20H21F2N3O2S/c1-24-19-7-3-2-6-18(19)23-20(24)15-5-4-8-25(12-15)28(26,27)13-14-9-16(21)11-17(22)10-14/h2-3,6-7,9-11,15H,4-5,8,12-13H2,1H3/t15-/m1/s1
InChIKeyFZBQXAFZHZEWMZ-OAHLLOKOSA-N
XLogP3.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole (CID 92626585) is 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole is Cn1c([C@@H]2CCCN(S(=O)(=O)Cc3cc(F)cc(F)c3)C2)nc2ccccc21.
What is the InChIKey of 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole?
The InChIKey is FZBQXAFZHZEWMZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-24-19-7-3-2-6-18(19)23-20(24)15-5-4-8-25(12-15)28(26,27)13-14-9-16(21)11-17(22)10-14/h2-3,6-7,9-11,15H,4-5,8,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole?
2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole has a molecular weight of 405.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 92626585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).