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

C21H20ClF2N3O3 — CID 167664383

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC(F)c1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)C2C2COC2)cc1
InChIInChI=1S/C21H20ClF2N3O3/c1-12(23)14-4-2-13(3-5-14)8-26-18(28)9-27(20-17(24)6-16(22)7-25-20)21(29)19(26)15-10-30-11-15/h2-7,12,15,19H,8-11H2,1H3
InChIKeySKKNCCGDGHLMEP-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.30
Rot. Bonds5

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

1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 167664383) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID167664383
Molecular FormulaC21H20ClF2N3O3
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCC(F)c1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)C2C2COC2)cc1
InChIInChI=1S/C21H20ClF2N3O3/c1-12(23)14-4-2-13(3-5-14)8-26-18(28)9-27(20-17(24)6-16(22)7-25-20)21(29)19(26)15-10-30-11-15/h2-7,12,15,19H,8-11H2,1H3
InChIKeySKKNCCGDGHLMEP-UHFFFAOYSA-N
XLogP3.30
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.30
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)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 167664383) is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is CC(F)c1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)C2C2COC2)cc1.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is SKKNCCGDGHLMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c1-12(23)14-4-2-13(3-5-14)8-26-18(28)9-27(20-17(24)6-16(22)7-25-20)21(29)19(26)15-10-30-11-15/h2-7,12,15,19H,8-11H2,1H3.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 435.86 g/mol, XLogP of 3.30, 5 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)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 167664383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).