N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide

C32H32F3N7O4S — CID 21097187

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4C(F)(F)F)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H32F3N7O4S/c1-19-12-13-20(30(43)37-24-15-21(31(2,3)4)16-25(28(24)46-5)39-47(6,44)45)14-27(19)41-18-26(38-40-41)23-17-36-42(29(23)32(33,34)35)22-10-8-7-9-11-22/h7-18,39H,1-6H3,(H,37,43)
InChIKeyJAJSHZYYKKYHQD-UHFFFAOYSA-N
MW667.71 g/mol
LogP6.38
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide (PubChem CID 21097187) has the molecular formula C32H32F3N7O4S and a molecular weight of 667.71 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
PubChem CID21097187
Molecular FormulaC32H32F3N7O4S
Molecular Weight667.71 g/mol
Exact Mass667.22
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4C(F)(F)F)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H32F3N7O4S/c1-19-12-13-20(30(43)37-24-15-21(31(2,3)4)16-25(28(24)46-5)39-47(6,44)45)14-27(19)41-18-26(38-40-41)23-17-36-42(29(23)32(33,34)35)22-10-8-7-9-11-22/h7-18,39H,1-6H3,(H,37,43)
InChIKeyJAJSHZYYKKYHQD-UHFFFAOYSA-N
XLogP6.38
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide (CID 21097187) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(-c5ccccc5)c4C(F)(F)F)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
The InChIKey is JAJSHZYYKKYHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O4S/c1-19-12-13-20(30(43)37-24-15-21(31(2,3)4)16-25(28(24)46-5)39-47(6,44)45)14-27(19)41-18-26(38-40-41)23-17-36-42(29(23)32(33,34)35)22-10-8-7-9-11-22/h7-18,39H,1-6H3,(H,37,43).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide has a molecular weight of 667.71 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 21097187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).