ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate

C24H23F6N5O6S — CID 11758617

IUPACethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(C(F)(F)F)C(F)(F)F)cc(NS(C)(=O)=O)c3OC)ccc2C)nn1
InChIInChI=1S/C24H23F6N5O6S/c1-5-41-22(37)17-11-35(34-32-17)18-10-13(7-6-12(18)2)21(36)31-15-8-14(20(23(25,26)27)24(28,29)30)9-16(19(15)40-3)33-42(4,38)39/h6-11,20,33H,5H2,1-4H3,(H,31,36)
InChIKeyQGIOQDHBGIQYNC-UHFFFAOYSA-N
MW623.53 g/mol
LogP4.59
Rot. Bonds9

About ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate

ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate (PubChem CID 11758617) has the molecular formula C24H23F6N5O6S and a molecular weight of 623.53 g/mol. Its IUPAC name is ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate
PubChem CID11758617
Molecular FormulaC24H23F6N5O6S
Molecular Weight623.53 g/mol
Exact Mass623.13
IUPAC Nameethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(C(F)(F)F)C(F)(F)F)cc(NS(C)(=O)=O)c3OC)ccc2C)nn1
InChIInChI=1S/C24H23F6N5O6S/c1-5-41-22(37)17-11-35(34-32-17)18-10-13(7-6-12(18)2)21(36)31-15-8-14(20(23(25,26)27)24(28,29)30)9-16(19(15)40-3)33-42(4,38)39/h6-11,20,33H,5H2,1-4H3,(H,31,36)
InChIKeyQGIOQDHBGIQYNC-UHFFFAOYSA-N
XLogP4.59
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate (CID 11758617) is ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(C(=O)Nc3cc(C(C(F)(F)F)C(F)(F)F)cc(NS(C)(=O)=O)c3OC)ccc2C)nn1.
What is the InChIKey of ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
The InChIKey is QGIOQDHBGIQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O6S/c1-5-41-22(37)17-11-35(34-32-17)18-10-13(7-6-12(18)2)21(36)31-15-8-14(20(23(25,26)27)24(28,29)30)9-16(19(15)40-3)33-42(4,38)39/h6-11,20,33H,5H2,1-4H3,(H,31,36).
What are the key properties of ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate?
ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate has a molecular weight of 623.53 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]triazole-4-carboxylate is sourced from PubChem (CID 11758617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).