1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C20H16ClF4N3O3 — CID 146425743

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C2COC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C20H16ClF4N3O3/c21-14-5-15(22)18(26-6-14)28-8-16(29)27(17(19(28)30)12-9-31-10-12)7-11-1-3-13(4-2-11)20(23,24)25/h1-6,12,17H,7-10H2
InChIKeyKCEUZGZWDQIRRB-UHFFFAOYSA-N
MW457.81 g/mol
LogP3.28
Rot. Bonds4

About 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146425743) has the molecular formula C20H16ClF4N3O3 and a molecular weight of 457.81 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146425743
Molecular FormulaC20H16ClF4N3O3
Molecular Weight457.81 g/mol
Exact Mass457.08
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C2COC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C20H16ClF4N3O3/c21-14-5-15(22)18(26-6-14)28-8-16(29)27(17(19(28)30)12-9-31-10-12)7-11-1-3-13(4-2-11)20(23,24)25/h1-6,12,17H,7-10H2
InChIKeyKCEUZGZWDQIRRB-UHFFFAOYSA-N
XLogP3.28
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146425743) is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is O=C1C(C2COC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is KCEUZGZWDQIRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O3/c21-14-5-15(22)18(26-6-14)28-8-16(29)27(17(19(28)30)12-9-31-10-12)7-11-1-3-13(4-2-11)20(23,24)25/h1-6,12,17H,7-10H2.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 457.81 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146425743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).