N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C45H39F9N8O4S — CID 167497012

About N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 167497012) has the molecular formula C45H39F9N8O4S and a molecular weight of 958.91 g/mol. Its IUPAC name is N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 167497012
• Molecular Formula: C45H39F9N8O4S
• Molecular Weight: 958.91 g/mol
• Exact Mass: 958.27
• IUPAC Name: N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• SMILES: C=C(N1CCC(C)(c2ccc(N(Cc3ccc(-c4nnc(C(F)(F)F)o4)cc3)C(=O)N3CCS(=O)CC3)c(F)c2)CC1)N(Cc1c(F)cc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccccc1
• InChI: InChI=1S/C45H39F9N8O4S/c1-27(61(32-6-4-3-5-7-32)26-33-34(46)22-30(23-35(33)47)39-56-58-41(66-39)45(52,53)54)59-16-14-43(2,15-17-59)31-12-13-37(36(48)24-31)62(42(63)60-18-20-67(64)21-19-60)25-28-8-10-29(11-9-28)38-55-57-40(65-38)44(49,50)51/h3-13,22-24H,1,14-21,25-26H2,2H3
• InChIKey: JZLUMILBPDSVIW-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 124.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.91
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 167497012) is N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is C=C(N1CCC(C)(c2ccc(N(Cc3ccc(-c4nnc(C(F)(F)F)o4)cc3)C(=O)N3CCS(=O)CC3)c(F)c2)CC1)N(Cc1c(F)cc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccccc1.

What is the InChIKey of N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is JZLUMILBPDSVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F9N8O4S/c1-27(61(32-6-4-3-5-7-32)26-33-34(46)22-30(23-35(33)47)39-56-58-41(66-39)45(52,53)54)59-16-14-43(2,15-17-59)31-12-13-37(36(48)24-31)62(42(63)60-18-20-67(64)21-19-60)25-28-8-10-29(11-9-28)38-55-57-40(65-38)44(49,50)51/h3-13,22-24H,1,14-21,25-26H2,2H3.

What are the key properties of N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 958.91 g/mol, XLogP of 9.96, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[1-[N-[[2,6-difluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethenyl]-4-methylpiperidin-4-yl]-2-fluorophenyl]-1-oxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 167497012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).