1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide

C22H30FN5O3 — CID 69273824

IUPAC1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCC1(C)CCN(C(=O)CN2CCC(n3c(=O)[nH]c4cc(C(N)=O)c(F)cc43)CC2)CC1
InChIInChI=1S/C22H30FN5O3/c1-22(2)5-9-27(10-6-22)19(29)13-26-7-3-14(4-8-26)28-18-12-16(23)15(20(24)30)11-17(18)25-21(28)31/h11-12,14H,3-10,13H2,1-2H3,(H2,24,30)(H,25,31)
InChIKeyPCJZJRHXSRZHSY-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.85
Rot. Bonds4

About 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide

1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 69273824) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID69273824
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCC1(C)CCN(C(=O)CN2CCC(n3c(=O)[nH]c4cc(C(N)=O)c(F)cc43)CC2)CC1
InChIInChI=1S/C22H30FN5O3/c1-22(2)5-9-27(10-6-22)19(29)13-26-7-3-14(4-8-26)28-18-12-16(23)15(20(24)30)11-17(18)25-21(28)31/h11-12,14H,3-10,13H2,1-2H3,(H2,24,30)(H,25,31)
InChIKeyPCJZJRHXSRZHSY-UHFFFAOYSA-N
XLogP1.85
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide (CID 69273824) is 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide is CC1(C)CCN(C(=O)CN2CCC(n3c(=O)[nH]c4cc(C(N)=O)c(F)cc43)CC2)CC1.
What is the InChIKey of 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is PCJZJRHXSRZHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-22(2)5-9-27(10-6-22)19(29)13-26-7-3-14(4-8-26)28-18-12-16(23)15(20(24)30)11-17(18)25-21(28)31/h11-12,14H,3-10,13H2,1-2H3,(H2,24,30)(H,25,31).
What are the key properties of 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide?
1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 69273824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).