N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide

C20H28F3N4O+ — CID 6986415

IUPACN-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide
SMILESCc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H27F3N4O/c1-13-24-16-11-14(20(21,22)23)5-6-17(16)27(13)15-7-9-26(10-8-15)12-18(28)25-19(2,3)4/h5-6,11,15H,7-10,12H2,1-4H3,(H,25,28)/p+1
InChIKeyVXFBHQXGLMHZGX-UHFFFAOYSA-O
MW397.47 g/mol
LogP2.50
Rot. Bonds3

About N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide (PubChem CID 6986415) has the molecular formula C20H28F3N4O+ and a molecular weight of 397.47 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide
PubChem CID6986415
Molecular FormulaC20H28F3N4O+
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC NameN-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide
SMILESCc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H27F3N4O/c1-13-24-16-11-14(20(21,22)23)5-6-17(16)27(13)15-7-9-26(10-8-15)12-18(28)25-19(2,3)4/h5-6,11,15H,7-10,12H2,1-4H3,(H,25,28)/p+1
InChIKeyVXFBHQXGLMHZGX-UHFFFAOYSA-O
XLogP2.50
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
CID 1084752
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
CID 3219917
N-tert-butyl-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetamide
CID 7406728
2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-1-morpholin-4-ylethanone
CID 649306
2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)-2-methylpropan-1-ol
CID 117362935
N-(furan-2-ylmethyl)-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]acetamide
CID 3219915
(4-methyl-1,2,5-oxadiazol-3-yl)-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methanone
CID 26362524
[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 42479114
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9131113
N-[4-[1-cyclohexyl-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]acetamide
CID 46886300
1-cyclopropyl-2-methylbenzimidazole-5-carboxamide
CID 82492875
2-methyl-1-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 43322927

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide (CID 6986415) is N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide is Cc1nc2cc(C(F)(F)F)ccc2n1C1CC[NH+](CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide?
The InChIKey is VXFBHQXGLMHZGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27F3N4O/c1-13-24-16-11-14(20(21,22)23)5-6-17(16)27(13)15-7-9-26(10-8-15)12-18(28)25-19(2,3)4/h5-6,11,15H,7-10,12H2,1-4H3,(H,25,28)/p+1.
What are the key properties of N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide has a molecular weight of 397.47 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 6986415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).