2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H24FN4O+ — CID 7184363

IUPAC2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[NH+]1CCC[C@@H](c2nc3ccccc3[nH]2)C1)NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O/c22-17-9-7-15(8-10-17)12-23-20(27)14-26-11-3-4-16(13-26)21-24-18-5-1-2-6-19(18)25-21/h1-2,5-10,16H,3-4,11-14H2,(H,23,27)(H,24,25)/p+1/t16-/m1/s1
InChIKeyTWXRGVGVSPLVGQ-MRXNPFEDSA-O
MW367.45 g/mol
LogP1.78
Rot. Bonds5

About 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 7184363) has the molecular formula C21H24FN4O+ and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID7184363
Molecular FormulaC21H24FN4O+
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[NH+]1CCC[C@@H](c2nc3ccccc3[nH]2)C1)NCc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O/c22-17-9-7-15(8-10-17)12-23-20(27)14-26-11-3-4-16(13-26)21-24-18-5-1-2-6-19(18)25-21/h1-2,5-10,16H,3-4,11-14H2,(H,23,27)(H,24,25)/p+1/t16-/m1/s1
InChIKeyTWXRGVGVSPLVGQ-MRXNPFEDSA-O
XLogP1.78
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 7184249
2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 7184265
2-(1H-benzimidazol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 2393619
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-1H-benzimidazole
CID 7184333
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 56785945
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one
CID 41014984
N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 51317520
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 93237874
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8904385
(3S)-N-benzyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 7099391

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 7184363) is 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(C[NH+]1CCC[C@@H](c2nc3ccccc3[nH]2)C1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is TWXRGVGVSPLVGQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H23FN4O/c22-17-9-7-15(8-10-17)12-23-20(27)14-26-11-3-4-16(13-26)21-24-18-5-1-2-6-19(18)25-21/h1-2,5-10,16H,3-4,11-14H2,(H,23,27)(H,24,25)/p+1/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 367.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 7184363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).