2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C21H28F4N2O3 — CID 155865905

IUPAC2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC1C1CCN(C(=O)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.C2HF3O2/c1-21-10-3-2-7-18(21)16-8-11-22(12-9-16)19(23)14-15-5-4-6-17(20)13-15;3-2(4,5)1(6)7/h4-6,13,16,18H,2-3,7-12,14H2,1H3;(H,6,7)
InChIKeyBCHBSOCAUQBLIL-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.72
Rot. Bonds3

About 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865905) has the molecular formula C21H28F4N2O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155865905
Molecular FormulaC21H28F4N2O3
Molecular Weight432.46 g/mol
Exact Mass432.20
IUPAC Name2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC1C1CCN(C(=O)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.C2HF3O2/c1-21-10-3-2-7-18(21)16-8-11-22(12-9-16)19(23)14-15-5-4-6-17(20)13-15;3-2(4,5)1(6)7/h4-6,13,16,18H,2-3,7-12,14H2,1H3;(H,6,7)
InChIKeyBCHBSOCAUQBLIL-UHFFFAOYSA-N
XLogP3.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155869986
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 106839289
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 49349287
N-benzyl-1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113003928
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]propanamide
CID 110822825
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155865905) is 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CN1CCCCC1C1CCN(C(=O)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BCHBSOCAUQBLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O.C2HF3O2/c1-21-10-3-2-7-18(21)16-8-11-22(12-9-16)19(23)14-15-5-4-6-17(20)13-15;3-2(4,5)1(6)7/h4-6,13,16,18H,2-3,7-12,14H2,1H3;(H,6,7).
What are the key properties of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).