1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione

C17H14Cl2FN3O3 — CID 146465125

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione
SMILESO=C1C(CO)N(Cc2ccc(Cl)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C17H14Cl2FN3O3/c18-11-3-1-10(2-4-11)7-22-14(9-24)17(26)23(8-15(22)25)16-13(20)5-12(19)6-21-16/h1-6,14,24H,7-9H2
InChIKeyDGFGEORKBPDKRH-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.26
Rot. Bonds4

About 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione

1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione (PubChem CID 146465125) has the molecular formula C17H14Cl2FN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione
PubChem CID146465125
Molecular FormulaC17H14Cl2FN3O3
Molecular Weight398.22 g/mol
Exact Mass397.04
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione
SMILESO=C1C(CO)N(Cc2ccc(Cl)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C17H14Cl2FN3O3/c18-11-3-1-10(2-4-11)7-22-14(9-24)17(26)23(8-15(22)25)16-13(20)5-12(19)6-21-16/h1-6,14,24H,7-9H2
InChIKeyDGFGEORKBPDKRH-UHFFFAOYSA-N
XLogP2.26
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione (CID 146465125) is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione is O=C1C(CO)N(Cc2ccc(Cl)cc2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
The InChIKey is DGFGEORKBPDKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O3/c18-11-3-1-10(2-4-11)7-22-14(9-24)17(26)23(8-15(22)25)16-13(20)5-12(19)6-21-16/h1-6,14,24H,7-9H2.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione has a molecular weight of 398.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione is sourced from PubChem (CID 146465125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).