4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C23H27FN4O4 — CID 3226971

IUPAC4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)C(Cc3ccc(F)cc3)NC(C)=O)CC2)cc1
InChIInChI=1S/C23H27FN4O4/c1-16(29)25-21(15-17-3-5-18(24)6-4-17)22(30)27-11-13-28(14-12-27)23(31)26-19-7-9-20(32-2)10-8-19/h3-10,21H,11-15H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyPLDVZMRYZLFBGK-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.26
Rot. Bonds6

About 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 3226971) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID3226971
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)C(Cc3ccc(F)cc3)NC(C)=O)CC2)cc1
InChIInChI=1S/C23H27FN4O4/c1-16(29)25-21(15-17-3-5-18(24)6-4-17)22(30)27-11-13-28(14-12-27)23(31)26-19-7-9-20(32-2)10-8-19/h3-10,21H,11-15H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyPLDVZMRYZLFBGK-UHFFFAOYSA-N
XLogP2.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 3226971) is 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(C(=O)C(Cc3ccc(F)cc3)NC(C)=O)CC2)cc1.
What is the InChIKey of 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is PLDVZMRYZLFBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-16(29)25-21(15-17-3-5-18(24)6-4-17)22(30)27-11-13-28(14-12-27)23(31)26-19-7-9-20(32-2)10-8-19/h3-10,21H,11-15H2,1-2H3,(H,25,29)(H,26,31).
What are the key properties of 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3226971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).