3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide

C25H22F5NO4S — CID 11962552

IUPAC3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1c(-c2cc(F)cc(F)c2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F5NO4S/c1-13-19(14-9-15(26)11-16(27)10-14)12-20(24(2,3)4)22(32)21(13)23(33)31-17-5-7-18(8-6-17)36(34,35)25(28,29)30/h5-12,32H,1-4H3,(H,31,33)
InChIKeyKGNBQNDAFMDBKU-UHFFFAOYSA-N
MW527.51 g/mol
LogP6.49
Rot. Bonds4

About 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide

3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 11962552) has the molecular formula C25H22F5NO4S and a molecular weight of 527.51 g/mol. Its IUPAC name is 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID11962552
Molecular FormulaC25H22F5NO4S
Molecular Weight527.51 g/mol
Exact Mass527.12
IUPAC Name3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1c(-c2cc(F)cc(F)c2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H22F5NO4S/c1-13-19(14-9-15(26)11-16(27)10-14)12-20(24(2,3)4)22(32)21(13)23(33)31-17-5-7-18(8-6-17)36(34,35)25(28,29)30/h5-12,32H,1-4H3,(H,31,33)
InChIKeyKGNBQNDAFMDBKU-UHFFFAOYSA-N
XLogP6.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (CID 11962552) is 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is Cc1c(-c2cc(F)cc(F)c2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is KGNBQNDAFMDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5NO4S/c1-13-19(14-9-15(26)11-16(27)10-14)12-20(24(2,3)4)22(32)21(13)23(33)31-17-5-7-18(8-6-17)36(34,35)25(28,29)30/h5-12,32H,1-4H3,(H,31,33).
What are the key properties of 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 527.51 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3,5-difluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 11962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).