4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide

C22H25FN4O5 — CID 50832912

IUPAC4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccc(F)cc3)CC2=O)c(OC)c1
InChIInChI=1S/C22H25FN4O5/c1-31-18-8-3-15(19(11-18)32-2)12-24-20(28)13-26-9-10-27(14-21(26)29)22(30)25-17-6-4-16(23)5-7-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyKJEHHTNTDRMEOG-UHFFFAOYSA-N
MW444.46 g/mol
LogP1.84
Rot. Bonds7

About 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide

4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 50832912) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
PubChem CID50832912
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccc(F)cc3)CC2=O)c(OC)c1
InChIInChI=1S/C22H25FN4O5/c1-31-18-8-3-15(19(11-18)32-2)12-24-20(28)13-26-9-10-27(14-21(26)29)22(30)25-17-6-4-16(23)5-7-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyKJEHHTNTDRMEOG-UHFFFAOYSA-N
XLogP1.84
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (CID 50832912) is 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide is COc1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccc(F)cc3)CC2=O)c(OC)c1.
What is the InChIKey of 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is KJEHHTNTDRMEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-31-18-8-3-15(19(11-18)32-2)12-24-20(28)13-26-9-10-27(14-21(26)29)22(30)25-17-6-4-16(23)5-7-17/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50832912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).