3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one

C21H32FN3O — CID 96576957

IUPAC3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](C1CCN(C(=O)CCc2cccc(F)c2)CC1)N1CCN(C)CC1
InChIInChI=1S/C21H32FN3O/c1-17(24-14-12-23(2)13-15-24)19-8-10-25(11-9-19)21(26)7-6-18-4-3-5-20(22)16-18/h3-5,16-17,19H,6-15H2,1-2H3/t17-/m0/s1
InChIKeyVCCNIYUWBAKCML-KRWDZBQOSA-N
MW361.51 g/mol
LogP2.63
Rot. Bonds5

About 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one (PubChem CID 96576957) has the molecular formula C21H32FN3O and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one
PubChem CID96576957
Molecular FormulaC21H32FN3O
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](C1CCN(C(=O)CCc2cccc(F)c2)CC1)N1CCN(C)CC1
InChIInChI=1S/C21H32FN3O/c1-17(24-14-12-23(2)13-15-24)19-8-10-25(11-9-19)21(26)7-6-18-4-3-5-20(22)16-18/h3-5,16-17,19H,6-15H2,1-2H3/t17-/m0/s1
InChIKeyVCCNIYUWBAKCML-KRWDZBQOSA-N
XLogP2.63
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one
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3-(3-fluorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
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1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
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ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 110726946
3-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
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1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103495477
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 106839289

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one (CID 96576957) is 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one is C[C@@H](C1CCN(C(=O)CCc2cccc(F)c2)CC1)N1CCN(C)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is VCCNIYUWBAKCML-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-17(24-14-12-23(2)13-15-24)19-8-10-25(11-9-19)21(26)7-6-18-4-3-5-20(22)16-18/h3-5,16-17,19H,6-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 361.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 96576957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).