6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H31FN4O — CID 25110764

IUPAC6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)CC1
InChIInChI=1S/C25H31FN4O/c1-18-4-2-3-5-19(18)17-28-12-8-21(9-13-28)29-14-10-22(11-15-29)30-24-7-6-20(26)16-23(24)27-25(30)31/h2-7,16,21-22H,8-15,17H2,1H3,(H,27,31)
InChIKeyNEAXZQHSZHLDPB-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.08
Rot. Bonds4

About 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 25110764) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID25110764
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)CC1
InChIInChI=1S/C25H31FN4O/c1-18-4-2-3-5-19(18)17-28-12-8-21(9-13-28)29-14-10-22(11-15-29)30-24-7-6-20(26)16-23(24)27-25(30)31/h2-7,16,21-22H,8-15,17H2,1H3,(H,27,31)
InChIKeyNEAXZQHSZHLDPB-UHFFFAOYSA-N
XLogP4.08
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 25110764) is 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)CC1.
What is the InChIKey of 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is NEAXZQHSZHLDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-18-4-2-3-5-19(18)17-28-12-8-21(9-13-28)29-14-10-22(11-15-29)30-24-7-6-20(26)16-23(24)27-25(30)31/h2-7,16,21-22H,8-15,17H2,1H3,(H,27,31).
What are the key properties of 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 422.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 25110764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).