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

C20H20ClFN4O3 — CID 50831291

IUPAC4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(F)cc2)CC1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClFN4O3/c21-15-3-1-2-14(10-15)11-23-18(27)12-25-8-9-26(13-19(25)28)20(29)24-17-6-4-16(22)5-7-17/h1-7,10H,8-9,11-13H2,(H,23,27)(H,24,29)
InChIKeyBZXCBHBEMIILEQ-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.47
Rot. Bonds5

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

4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 50831291) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
PubChem CID50831291
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(F)cc2)CC1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C20H20ClFN4O3/c21-15-3-1-2-14(10-15)11-23-18(27)12-25-8-9-26(13-19(25)28)20(29)24-17-6-4-16(22)5-7-17/h1-7,10H,8-9,11-13H2,(H,23,27)(H,24,29)
InChIKeyBZXCBHBEMIILEQ-UHFFFAOYSA-N
XLogP2.47
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (CID 50831291) is 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nc2ccc(F)cc2)CC1=O)NCc1cccc(Cl)c1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is BZXCBHBEMIILEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-15-3-1-2-14(10-15)11-23-18(27)12-25-8-9-26(13-19(25)28)20(29)24-17-6-4-16(22)5-7-17/h1-7,10H,8-9,11-13H2,(H,23,27)(H,24,29).
What are the key properties of 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50831291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).