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

C20H20ClFN4O3 — CID 50831341

IUPACN-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O3/c21-15-3-7-17(8-4-15)24-20(29)26-10-9-25(19(28)13-26)12-18(27)23-11-14-1-5-16(22)6-2-14/h1-8H,9-13H2,(H,23,27)(H,24,29)
InChIKeyUFDHSWALYXJDJE-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.47
Rot. Bonds5

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

N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 50831341) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID50831341
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC NameN-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20ClFN4O3/c21-15-3-7-17(8-4-15)24-20(29)26-10-9-25(19(28)13-26)12-18(27)23-11-14-1-5-16(22)6-2-14/h1-8H,9-13H2,(H,23,27)(H,24,29)
InChIKeyUFDHSWALYXJDJE-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 N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 50831341) is N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCc1ccc(F)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is UFDHSWALYXJDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-15-3-7-17(8-4-15)24-20(29)26-10-9-25(19(28)13-26)12-18(27)23-11-14-1-5-16(22)6-2-14/h1-8H,9-13H2,(H,23,27)(H,24,29).
What are the key properties of N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-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 N-(4-chlorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50831341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).