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

C16H19F3N4O — CID 136587995

IUPAC[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-10-7-22(8-11(2)23(10)9-16(17,18)19)15(24)14-12-5-3-4-6-13(12)20-21-14/h3-6,10-11H,7-9H2,1-2H3,(H,20,21)/t10-,11+
InChIKeyQQBVPOASIKRKBU-PHIMTYICSA-N
MW340.35 g/mol
LogP2.66
Rot. Bonds2

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

[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 136587995) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID136587995
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-10-7-22(8-11(2)23(10)9-16(17,18)19)15(24)14-12-5-3-4-6-13(12)20-21-14/h3-6,10-11H,7-9H2,1-2H3,(H,20,21)/t10-,11+
InChIKeyQQBVPOASIKRKBU-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

(3,4-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 64982606
(3,5-dimethylpiperazin-1-yl)-(1H-indazol-3-yl)methanone
CID 63873666
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
[(3S)-4-[2-(4-fluorophenyl)prop-2-enyl]-3-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 89271861
[(2R,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 124732884
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(1H-indazol-3-yl)methanone
CID 81219563
1H-indazol-3-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465787
1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90772263
(4-amino-3-ethylpiperidin-1-yl)-(1H-indazol-3-yl)methanone
CID 81457192
(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70745505
3-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 170858311
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone (CID 136587995) is [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone is C[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H](C)N1CC(F)(F)F.
What is the InChIKey of [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is QQBVPOASIKRKBU-PHIMTYICSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-10-7-22(8-11(2)23(10)9-16(17,18)19)15(24)14-12-5-3-4-6-13(12)20-21-14/h3-6,10-11H,7-9H2,1-2H3,(H,20,21)/t10-,11+.
What are the key properties of [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone?
[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-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 [(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 136587995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).