(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

C21H33FN4O — CID 97133868

IUPAC(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCN1CCC(CN2CCN(C(=O)[C@H](c3ccccc3F)N(C)C)CC2)CC1
InChIInChI=1S/C21H33FN4O/c1-23(2)20(18-6-4-5-7-19(18)22)21(27)26-14-12-25(13-15-26)16-17-8-10-24(3)11-9-17/h4-7,17,20H,8-16H2,1-3H3/t20-/m0/s1
InChIKeyDQCMZCDXNHUZPM-FQEVSTJZSA-N
MW376.52 g/mol
LogP1.91
Rot. Bonds5

About (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone

(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 97133868) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID97133868
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCN1CCC(CN2CCN(C(=O)[C@H](c3ccccc3F)N(C)C)CC2)CC1
InChIInChI=1S/C21H33FN4O/c1-23(2)20(18-6-4-5-7-19(18)22)21(27)26-14-12-25(13-15-26)16-17-8-10-24(3)11-9-17/h4-7,17,20H,8-16H2,1-3H3/t20-/m0/s1
InChIKeyDQCMZCDXNHUZPM-FQEVSTJZSA-N
XLogP1.91
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 146388962
(2R)-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 97192808
2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 135253062
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
CID 97206351
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 97196934
2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 72931057
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(diethylamino)-2-phenylethanone
CID 56540097
2-(dimethylamino)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110608314
2-(dimethylamino)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 72865250
2-(benzhydrylamino)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 23649168
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 103619777
ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
CID 97124771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone (CID 97133868) is (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is CN1CCC(CN2CCN(C(=O)[C@H](c3ccccc3F)N(C)C)CC2)CC1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DQCMZCDXNHUZPM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-23(2)20(18-6-4-5-7-19(18)22)21(27)26-14-12-25(13-15-26)16-17-8-10-24(3)11-9-17/h4-7,17,20H,8-16H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone?
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 376.52 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97133868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).