2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C42H39ClF8N6O8 — CID 159407648

IUPAC2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cnc(Cl)c(F)c1.COc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1.O=C1NCC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1C1COC1
InChIInChI=1S/C21H19F4N3O4.C15H15F3N2O3.C6H5ClFNO/c1-31-15-6-16(22)19(26-7-15)28-9-17(29)27(18(20(28)30)13-10-32-11-13)8-12-2-4-14(5-3-12)21(23,24)25;16-15(17,18)11-3-1-9(2-4-11)6-20-12(21)5-19-14(22)13(20)10-7-23-8-10;1-10-4-2-5(8)6(7)9-3-4/h2-7,13,18H,8-11H2,1H3;1-4,10,13H,5-8H2,(H,19,22);2-3H,1H3
InChIKeyLODYXUXFGVTIIK-UHFFFAOYSA-N
MW943.24 g/mol
LogP5.70
Rot. Bonds9

About 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 159407648) has the molecular formula C42H39ClF8N6O8 and a molecular weight of 943.24 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID159407648
Molecular FormulaC42H39ClF8N6O8
Molecular Weight943.24 g/mol
Exact Mass942.24
IUPAC Name2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cnc(Cl)c(F)c1.COc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1.O=C1NCC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1C1COC1
InChIInChI=1S/C21H19F4N3O4.C15H15F3N2O3.C6H5ClFNO/c1-31-15-6-16(22)19(26-7-15)28-9-17(29)27(18(20(28)30)13-10-32-11-13)8-12-2-4-14(5-3-12)21(23,24)25;16-15(17,18)11-3-1-9(2-4-11)6-20-12(21)5-19-14(22)13(20)10-7-23-8-10;1-10-4-2-5(8)6(7)9-3-4/h2-7,13,18H,8-11H2,1H3;1-4,10,13H,5-8H2,(H,19,22);2-3H,1H3
InChIKeyLODYXUXFGVTIIK-UHFFFAOYSA-N
XLogP5.70
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.24
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyridin-4-yl]methoxy]pyridin-2-yl]piperazine-1-carboxamide
CID 59013923
1-(3-Fluoro-5-methoxypyridin-2-yl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146425876
(3R)-1-(3-fluoro-5-methoxypyridin-2-yl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146435277
(3S)-1-(3-fluoro-5-methoxypyridin-2-yl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146435280
1-(3-Fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465107
(3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465131
4-[(4-Chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465205
(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465225
4-[(3-Chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465228
(3S)-1-[5-(difluoromethoxy)-3-fluoropyridin-2-yl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465240
1-[5-(Difluoromethoxy)-3-fluoropyridin-2-yl]-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465241
(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465267

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 159407648) is 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is COc1cnc(Cl)c(F)c1.COc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1.O=C1NCC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1C1COC1.
What is the InChIKey of 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is LODYXUXFGVTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O4.C15H15F3N2O3.C6H5ClFNO/c1-31-15-6-16(22)19(26-7-15)28-9-17(29)27(18(20(28)30)13-10-32-11-13)8-12-2-4-14(5-3-12)21(23,24)25;16-15(17,18)11-3-1-9(2-4-11)6-20-12(21)5-19-14(22)13(20)10-7-23-8-10;1-10-4-2-5(8)6(7)9-3-4/h2-7,13,18H,8-11H2,1H3;1-4,10,13H,5-8H2,(H,19,22);2-3H,1H3.
What are the key properties of 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 943.24 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 159407648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).