1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

C28H34F3N5O5S — CID 11273485

IUPAC1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H34F3N5O5S/c1-16-9-10-17(11-21(16)36-14-20(34-35-36)25(38)32-15-26(2,3)4)24(37)33-19-12-18(27(5,6)7)13-22(23(19)41-8)42(39,40)28(29,30)31/h9-14H,15H2,1-8H3,(H,32,38)(H,33,37)
InChIKeyBOTZUGUOAPRGHT-UHFFFAOYSA-N
MW609.67 g/mol
LogP5.20
Rot. Bonds7

About 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 11273485) has the molecular formula C28H34F3N5O5S and a molecular weight of 609.67 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
PubChem CID11273485
Molecular FormulaC28H34F3N5O5S
Molecular Weight609.67 g/mol
Exact Mass609.22
IUPAC Name1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H34F3N5O5S/c1-16-9-10-17(11-21(16)36-14-20(34-35-36)25(38)32-15-26(2,3)4)24(37)33-19-12-18(27(5,6)7)13-22(23(19)41-8)42(39,40)28(29,30)31/h9-14H,15H2,1-8H3,(H,32,38)(H,33,37)
InChIKeyBOTZUGUOAPRGHT-UHFFFAOYSA-N
XLogP5.20
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (CID 11273485) is 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The InChIKey is BOTZUGUOAPRGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5S/c1-16-9-10-17(11-21(16)36-14-20(34-35-36)25(38)32-15-26(2,3)4)24(37)33-19-12-18(27(5,6)7)13-22(23(19)41-8)42(39,40)28(29,30)31/h9-14H,15H2,1-8H3,(H,32,38)(H,33,37).
What are the key properties of 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 609.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-tert-butyl-2-methoxy-3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 11273485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).