(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone

C21H29FN4O — CID 97187875

IUPAC(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESCc1nccn1CCC1CCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C21H29FN4O/c1-16-23-10-14-25(16)11-7-17-8-12-26(13-9-17)21(27)20(24(2)3)18-5-4-6-19(22)15-18/h4-6,10,14-15,17,20H,7-9,11-13H2,1-3H3/t20-/m0/s1
InChIKeyHAGCEOLYAVWGNL-FQEVSTJZSA-N
MW372.49 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone

(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 97187875) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID97187875
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESCc1nccn1CCC1CCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C21H29FN4O/c1-16-23-10-14-25(16)11-7-17-8-12-26(13-9-17)21(27)20(24(2)3)18-5-4-6-19(22)15-18/h4-6,10,14-15,17,20H,7-9,11-13H2,1-3H3/t20-/m0/s1
InChIKeyHAGCEOLYAVWGNL-FQEVSTJZSA-N
XLogP3.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 97198728
2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 72894693
1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile
CID 97205777
2-(dimethylamino)-2-(3-fluorophenyl)-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]acetamide
CID 72928509
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]acetamide
CID 97207873
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 97189636
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 91775854
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 72869087
(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
N-(4-chloro-3-fluorophenyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
CID 72877104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone (CID 97187875) is (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone is Cc1nccn1CCC1CCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is HAGCEOLYAVWGNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-16-23-10-14-25(16)11-7-17-8-12-26(13-9-17)21(27)20(24(2)3)18-5-4-6-19(22)15-18/h4-6,10,14-15,17,20H,7-9,11-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone?
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 372.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 97187875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).