3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C16H19F3N4O — CID 136588239

IUPAC3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-10-6-22(7-11(2)23(10)8-16(17,18)19)15(24)12-3-4-13-14(5-12)21-9-20-13/h3-5,9-11H,6-8H2,1-2H3,(H,20,21)/t10-,11+
InChIKeyFXBYRDGHYHWXBJ-PHIMTYICSA-N
MW340.35 g/mol
LogP2.66
Rot. Bonds2

About 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 136588239) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID136588239
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-10-6-22(7-11(2)23(10)8-16(17,18)19)15(24)12-3-4-13-14(5-12)21-9-20-13/h3-5,9-11H,6-8H2,1-2H3,(H,20,21)/t10-,11+
InChIKeyFXBYRDGHYHWXBJ-PHIMTYICSA-N
XLogP2.66
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111
(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963572
3H-benzimidazol-5-yl-(2-methylthiomorpholin-4-yl)methanone
CID 115612080
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63007156
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420928
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-(2-ethylthiomorpholin-4-yl)methanone
CID 115665119
N-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932762
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
3H-benzimidazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 18847477

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 136588239) is 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc3nc[nH]c3c2)C[C@H](C)N1CC(F)(F)F.
What is the InChIKey of 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is FXBYRDGHYHWXBJ-PHIMTYICSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-10-6-22(7-11(2)23(10)8-16(17,18)19)15(24)12-3-4-13-14(5-12)21-9-20-13/h3-5,9-11H,6-8H2,1-2H3,(H,20,21)/t10-,11+.
What are the key properties of 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 340.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 136588239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).