4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one

C22H34FN3O — CID 96579977

IUPAC4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one
SMILESC[C@H](C1CCN(C(=O)CCCc2ccc(F)cc2)CC1)N1CCN(C)CC1
InChIInChI=1S/C22H34FN3O/c1-18(25-16-14-24(2)15-17-25)20-10-12-26(13-11-20)22(27)5-3-4-19-6-8-21(23)9-7-19/h6-9,18,20H,3-5,10-17H2,1-2H3/t18-/m1/s1
InChIKeyVGQSPNKZEKVGBV-GOSISDBHSA-N
MW375.53 g/mol
LogP3.02
Rot. Bonds6

About 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one

4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one (PubChem CID 96579977) has the molecular formula C22H34FN3O and a molecular weight of 375.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one
PubChem CID96579977
Molecular FormulaC22H34FN3O
Molecular Weight375.53 g/mol
Exact Mass375.27
IUPAC Name4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one
SMILESC[C@H](C1CCN(C(=O)CCCc2ccc(F)cc2)CC1)N1CCN(C)CC1
InChIInChI=1S/C22H34FN3O/c1-18(25-16-14-24(2)15-17-25)20-10-12-26(13-11-20)22(27)5-3-4-19-6-8-21(23)9-7-19/h6-9,18,20H,3-5,10-17H2,1-2H3/t18-/m1/s1
InChIKeyVGQSPNKZEKVGBV-GOSISDBHSA-N
XLogP3.02
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

3-(3-fluorophenyl)-1-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]propan-1-one
CID 96576957
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
1-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 95874166
4-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110605887
1-[4-[3-(4-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413582
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
1-(4-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butan-1-one
CID 109378494
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110708825
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822653
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 118791784

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one (CID 96579977) is 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one is C[C@H](C1CCN(C(=O)CCCc2ccc(F)cc2)CC1)N1CCN(C)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one?
The InChIKey is VGQSPNKZEKVGBV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34FN3O/c1-18(25-16-14-24(2)15-17-25)20-10-12-26(13-11-20)22(27)5-3-4-19-6-8-21(23)9-7-19/h6-9,18,20H,3-5,10-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one?
4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one has a molecular weight of 375.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 96579977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).