3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

C16H18F2N2O3 — CID 167807020

IUPAC3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CC2NC(=O)C(C3CC(F)(F)C3)NC2=O)cc1
InChIInChI=1S/C16H18F2N2O3/c1-23-11-4-2-9(3-5-11)6-12-14(21)20-13(15(22)19-12)10-7-16(17,18)8-10/h2-5,10,12-13H,6-8H2,1H3,(H,19,22)(H,20,21)
InChIKeyYKLPMJYJHPIJBY-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.27
Rot. Bonds4

About 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 167807020) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID167807020
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CC2NC(=O)C(C3CC(F)(F)C3)NC2=O)cc1
InChIInChI=1S/C16H18F2N2O3/c1-23-11-4-2-9(3-5-11)6-12-14(21)20-13(15(22)19-12)10-7-16(17,18)8-10/h2-5,10,12-13H,6-8H2,1H3,(H,19,22)(H,20,21)
InChIKeyYKLPMJYJHPIJBY-UHFFFAOYSA-N
XLogP1.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione with MolForge

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Related Compounds

(8S)-8-[(4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 131931832
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 26763183
3-[[4-(difluoromethoxy)phenyl]methyl]-6-(oxolan-3-yl)piperazine-2,5-dione
CID 167899255
(3S)-3-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 92849982
4-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,5-dione
CID 68809970
3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione
CID 168859066
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
(5S)-5-[(4-methoxyphenyl)methyl]-3-methylimidazolidin-4-one
CID 59883960
(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979
5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 16660931

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione (CID 167807020) is 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione is COc1ccc(CC2NC(=O)C(C3CC(F)(F)C3)NC2=O)cc1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is YKLPMJYJHPIJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-23-11-4-2-9(3-5-11)6-12-14(21)20-13(15(22)19-12)10-7-16(17,18)8-10/h2-5,10,12-13H,6-8H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 324.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 167807020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).