4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

C22H32FN3O3 — CID 45213414

IUPAC4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C22H32FN3O3/c1-22(2,3)15-26-13-10-24-21(28)18(26)14-20(27)25-11-8-16(9-12-25)29-19-7-5-4-6-17(19)23/h4-7,16,18H,8-15H2,1-3H3,(H,24,28)
InChIKeyKHIKRNZBKYEZCN-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.43
Rot. Bonds5

About 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 45213414) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID45213414
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C22H32FN3O3/c1-22(2,3)15-26-13-10-24-21(28)18(26)14-20(27)25-11-8-16(9-12-25)29-19-7-5-4-6-17(19)23/h4-7,16,18H,8-15H2,1-3H3,(H,24,28)
InChIKeyKHIKRNZBKYEZCN-UHFFFAOYSA-N
XLogP2.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one with MolForge

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Related Compounds

(3S)-4-[(3-fluorophenyl)methyl]-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42594951
(3R)-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25457354
(3S)-4-(2,2-dimethylpropyl)-3-(2-morpholin-4-yl-2-oxoethyl)piperazin-2-one
CID 42216653
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90616711
(3R)-4-[(2-fluorophenyl)methyl]-3-[2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42595229
(3R)-3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 42404182
2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(2-fluorophenyl)methyl]-N-propylacetamide
CID 56896629
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 45172701
(3S)-4-methyl-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]piperazin-2-one
CID 26325608
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
4-(furan-3-ylmethyl)-3-[2-oxo-2-(4-phenylmethoxypiperidin-1-yl)ethyl]piperazin-2-one
CID 45227835

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (CID 45213414) is 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is CC(C)(C)CN1CCNC(=O)C1CC(=O)N1CCC(Oc2ccccc2F)CC1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is KHIKRNZBKYEZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-22(2,3)15-26-13-10-24-21(28)18(26)14-20(27)25-11-8-16(9-12-25)29-19-7-5-4-6-17(19)23/h4-7,16,18H,8-15H2,1-3H3,(H,24,28).
What are the key properties of 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 405.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-3-[2-[4-(2-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 45213414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).