2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane

C31H41BrClF5N3O4PS2 — CID 143478149

About 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane

2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane (PubChem CID 143478149) has the molecular formula C31H41BrClF5N3O4PS2 and a molecular weight of 825.14 g/mol. Its IUPAC name is 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane
• PubChem CID: 143478149
• Molecular Formula: C31H41BrClF5N3O4PS2
• Molecular Weight: 825.14 g/mol
• Exact Mass: 823.11
• IUPAC Name: 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane
• SMILES: CC.CC.CCOC.Cc1nc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)P)c(OC(F)(F)F)c4)c(Cl)s3)CC2)sc1CC=O
• InChI: InChI=1S/C24H21BrClF5N3O3PS2.C3H8O.2C2H6/c1-11-16(4-7-35)39-17(32-11)10-18(36)34-5-2-12(3-6-34)22-33-20(21(26)40-22)13-8-14(25)19(23(27,28)38)15(9-13)37-24(29,30)31;1-3-4-2;2*1-2/h7-9,12H,2-6,10,38H2,1H3;3H2,1-2H3;2*1-2H3
• InChIKey: WJUSULWRANRNSN-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane?

The IUPAC name of 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane (CID 143478149) is 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane.

What is the SMILES notation for 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane?

The canonical SMILES for 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane is CC.CC.CCOC.Cc1nc(CC(=O)N2CCC(c3nc(-c4cc(Br)c(C(F)(F)P)c(OC(F)(F)F)c4)c(Cl)s3)CC2)sc1CC=O.

What is the InChIKey of 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane?

The InChIKey is WJUSULWRANRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClF5N3O3PS2.C3H8O.2C2H6/c1-11-16(4-7-35)39-17(32-11)10-18(36)34-5-2-12(3-6-34)22-33-20(21(26)40-22)13-8-14(25)19(23(27,28)38)15(9-13)37-24(29,30)31;1-3-4-2;2*1-2/h7-9,12H,2-6,10,38H2,1H3;3H2,1-2H3;2*1-2H3.

What are the key properties of 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane?

2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane has a molecular weight of 825.14 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[4-[3-bromo-4-[difluoro(phosphanyl)methyl]-5-(trifluoromethoxy)phenyl]-5-chloro-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetaldehyde;ethane;methoxyethane is sourced from PubChem (CID 143478149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).