2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid

C23H25F3N4O3 — CID 167812169

IUPAC2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CC1CCCCN1Cc1ccc(-n2cnc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O.C2HF3O2/c22-21(26)13-18-5-3-4-12-24(18)14-16-8-10-17(11-9-16)25-15-23-19-6-1-2-7-20(19)25;3-2(4,5)1(6)7/h1-2,6-11,15,18H,3-5,12-14H2,(H2,22,26);(H,6,7)
InChIKeyCDMJSWATTXQRHF-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.89
Rot. Bonds5

About 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid

2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 167812169) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID167812169
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CC1CCCCN1Cc1ccc(-n2cnc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O.C2HF3O2/c22-21(26)13-18-5-3-4-12-24(18)14-16-8-10-17(11-9-16)25-15-23-19-6-1-2-7-20(19)25;3-2(4,5)1(6)7/h1-2,6-11,15,18H,3-5,12-14H2,(H2,22,26);(H,6,7)
InChIKeyCDMJSWATTXQRHF-UHFFFAOYSA-N
XLogP3.89
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041096
2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043421
2-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]acetamide
CID 69347873
2-[(2S)-1-[(2-phenylmethoxyphenyl)methyl]piperidin-2-yl]acetamide
CID 97157820
2-(1-benzylpiperidin-2-yl)ethanethioamide
CID 18940971
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
4-(benzimidazol-1-yl)-N-cyclopentylbenzamide
CID 22110686
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
[4-(benzimidazol-1-yl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649370
(2S)-2-amino-2-[4-(benzimidazol-1-yl)phenyl]acetic acid
CID 66513444
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 167812169) is 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid is NC(=O)CC1CCCCN1Cc1ccc(-n2cnc3ccccc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDMJSWATTXQRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.C2HF3O2/c22-21(26)13-18-5-3-4-12-24(18)14-16-8-10-17(11-9-16)25-15-23-19-6-1-2-7-20(19)25;3-2(4,5)1(6)7/h1-2,6-11,15,18H,3-5,12-14H2,(H2,22,26);(H,6,7).
What are the key properties of 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid?
2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167812169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).