1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

C28H37FN6O5S — CID 10461018

IUPAC1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37FN6O5S/c1-16-19(29)10-17(11-23(16)35-14-22(32-34-35)26(37)30-15-27(2,3)4)25(36)31-20-12-18(28(5,6)7)13-21(24(20)40-8)33-41(9,38)39/h10-14,33H,15H2,1-9H3,(H,30,37)(H,31,36)
InChIKeyUYDMEPBGRBYBKD-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.42
Rot. Bonds8

About 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 10461018) has the molecular formula C28H37FN6O5S and a molecular weight of 588.71 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
PubChem CID10461018
Molecular FormulaC28H37FN6O5S
Molecular Weight588.71 g/mol
Exact Mass588.25
IUPAC Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37FN6O5S/c1-16-19(29)10-17(11-23(16)35-14-22(32-34-35)26(37)30-15-27(2,3)4)25(36)31-20-12-18(28(5,6)7)13-21(24(20)40-8)33-41(9,38)39/h10-14,33H,15H2,1-9H3,(H,30,37)(H,31,36)
InChIKeyUYDMEPBGRBYBKD-UHFFFAOYSA-N
XLogP4.42
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (CID 10461018) is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is COc1c(NC(=O)c2cc(F)c(C)c(-n3cc(C(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The InChIKey is UYDMEPBGRBYBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O5S/c1-16-19(29)10-17(11-23(16)35-14-22(32-34-35)26(37)30-15-27(2,3)4)25(36)31-20-12-18(28(5,6)7)13-21(24(20)40-8)33-41(9,38)39/h10-14,33H,15H2,1-9H3,(H,30,37)(H,31,36).
What are the key properties of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 10461018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).