1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione

C25H29FN2O4 — CID 3255295

IUPAC1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H29FN2O4/c1-31-21-13-10-18(14-22(21)32-2)24-25(30)27(20-6-4-3-5-7-20)16-23(29)28(24)15-17-8-11-19(26)12-9-17/h8-14,20,24H,3-7,15-16H2,1-2H3
InChIKeyPKGLGTCULAVGSX-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.09
Rot. Bonds6

About 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione

1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione (PubChem CID 3255295) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione
PubChem CID3255295
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H29FN2O4/c1-31-21-13-10-18(14-22(21)32-2)24-25(30)27(20-6-4-3-5-7-20)16-23(29)28(24)15-17-8-11-19(26)12-9-17/h8-14,20,24H,3-7,15-16H2,1-2H3
InChIKeyPKGLGTCULAVGSX-UHFFFAOYSA-N
XLogP4.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione (CID 3255295) is 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione is COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione?
The InChIKey is PKGLGTCULAVGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-31-21-13-10-18(14-22(21)32-2)24-25(30)27(20-6-4-3-5-7-20)16-23(29)28(24)15-17-8-11-19(26)12-9-17/h8-14,20,24H,3-7,15-16H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione?
1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione has a molecular weight of 440.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 3255295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).