N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide

C42H36F3N5O7S — CID 71078169

IUPACN-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)NS(C)(=O)=O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C42H36F3N5O7S/c1-26-4-8-28(9-5-26)29-12-14-31(15-13-29)40-47-39(48-57-40)30-10-6-27(7-11-30)24-50(25-38(52)49-58(3,54)55)41(53)32-16-19-34(20-17-32)46-37(51)22-33-18-21-35(56-2)23-36(33)42(43,44)45/h4-21,23H,22,24-25H2,1-3H3,(H,46,51)(H,49,52)
InChIKeyORNZAIPTOYLSEJ-UHFFFAOYSA-N
MW811.84 g/mol
LogP7.31
Rot. Bonds13

About N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide

N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide (PubChem CID 71078169) has the molecular formula C42H36F3N5O7S and a molecular weight of 811.84 g/mol. Its IUPAC name is N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
PubChem CID71078169
Molecular FormulaC42H36F3N5O7S
Molecular Weight811.84 g/mol
Exact Mass811.23
IUPAC NameN-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)NS(C)(=O)=O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C42H36F3N5O7S/c1-26-4-8-28(9-5-26)29-12-14-31(15-13-29)40-47-39(48-57-40)30-10-6-27(7-11-30)24-50(25-38(52)49-58(3,54)55)41(53)32-16-19-34(20-17-32)46-37(51)22-33-18-21-35(56-2)23-36(33)42(43,44)45/h4-21,23H,22,24-25H2,1-3H3,(H,46,51)(H,49,52)
InChIKeyORNZAIPTOYLSEJ-UHFFFAOYSA-N
XLogP7.31
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.84
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide (CID 71078169) is N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)NS(C)(=O)=O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?
The InChIKey is ORNZAIPTOYLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N5O7S/c1-26-4-8-28(9-5-26)29-12-14-31(15-13-29)40-47-39(48-57-40)30-10-6-27(7-11-30)24-50(25-38(52)49-58(3,54)55)41(53)32-16-19-34(20-17-32)46-37(51)22-33-18-21-35(56-2)23-36(33)42(43,44)45/h4-21,23H,22,24-25H2,1-3H3,(H,46,51)(H,49,52).
What are the key properties of N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide?
N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide has a molecular weight of 811.84 g/mol, XLogP of 7.31, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methanesulfonamido)-2-oxoethyl]-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-N-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 71078169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).