(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone

C17H21FN6O2 — CID 97202446

IUPAC(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCN(C)[C@@H](C(=O)N1CCN(C(=O)c2ncn[nH]2)CC1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN6O2/c1-22(2)14(12-3-5-13(18)6-4-12)16(25)23-7-9-24(10-8-23)17(26)15-19-11-20-21-15/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,21)/t14-/m1/s1
InChIKeyYMDZKVKPEFSTJH-CQSZACIVSA-N
MW360.39 g/mol
LogP0.53
Rot. Bonds4

About (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone

(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 97202446) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID97202446
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCN(C)[C@@H](C(=O)N1CCN(C(=O)c2ncn[nH]2)CC1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN6O2/c1-22(2)14(12-3-5-13(18)6-4-12)16(25)23-7-9-24(10-8-23)17(26)15-19-11-20-21-15/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,21)/t14-/m1/s1
InChIKeyYMDZKVKPEFSTJH-CQSZACIVSA-N
XLogP0.53
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 97207855
2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]ethanone
CID 72839193
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 125156991
2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 97207144
N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide
CID 50982416
2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 46993472
1-(azetidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 143781078
(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 97200788
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63652775
(2S)-2-(dimethylamino)-2-(4-methylphenyl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 97140521
2-(dimethylamino)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110608314

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone (CID 97202446) is (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone is CN(C)[C@@H](C(=O)N1CCN(C(=O)c2ncn[nH]2)CC1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is YMDZKVKPEFSTJH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21FN6O2/c1-22(2)14(12-3-5-13(18)6-4-12)16(25)23-7-9-24(10-8-23)17(26)15-19-11-20-21-15/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone?
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 360.39 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 97202446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).