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

C25H23F4NO4S — CID 11962591

IUPAC3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1c(-c2ccc(F)cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H23F4NO4S/c1-14-19(15-5-7-16(26)8-6-15)13-20(24(2,3)4)22(31)21(14)23(32)30-17-9-11-18(12-10-17)35(33,34)25(27,28)29/h5-13,31H,1-4H3,(H,30,32)
InChIKeyZSNMBAAQAIVPIA-UHFFFAOYSA-N
MW509.52 g/mol
LogP6.35
Rot. Bonds4

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

3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 11962591) has the molecular formula C25H23F4NO4S and a molecular weight of 509.52 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID11962591
Molecular FormulaC25H23F4NO4S
Molecular Weight509.52 g/mol
Exact Mass509.13
IUPAC Name3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCc1c(-c2ccc(F)cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H23F4NO4S/c1-14-19(15-5-7-16(26)8-6-15)13-20(24(2,3)4)22(31)21(14)23(32)30-17-9-11-18(12-10-17)35(33,34)25(27,28)29/h5-13,31H,1-4H3,(H,30,32)
InChIKeyZSNMBAAQAIVPIA-UHFFFAOYSA-N
XLogP6.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11962763
3-tert-butyl-2-hydroxy-6-methyl-5-methylsulfinyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 57432667
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-(dimethylsulfamoyl)-2-hydroxy-6-methylbenzamide
CID 11962803
3-tert-butyl-2-hydroxy-N-[2-methoxy-4-(trifluoromethylsulfonyl)phenyl]-6-methyl-5-methylsulfanylbenzamide
CID 57432654
5-tert-butyl-3-[[2-chloro-4-(trifluoromethylsulfonyl)phenyl]carbamoyl]-4-hydroxy-2-methylbenzenesulfinate
CID 59191196
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
CID 23372656
N-(4-acetylphenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 46568918
N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
CID 21434123
3-(3,5-dimethyl-4-pyridinyl)-2-hydroxy-6-methyl-5-methylsulfonyl-N-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]benzamide
CID 135907695
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
4-[(4-fluorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 2666297

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (CID 11962591) is 3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is Cc1c(-c2ccc(F)cc2)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-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is ZSNMBAAQAIVPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO4S/c1-14-19(15-5-7-16(26)8-6-15)13-20(24(2,3)4)22(31)21(14)23(32)30-17-9-11-18(12-10-17)35(33,34)25(27,28)29/h5-13,31H,1-4H3,(H,30,32).
What are the key properties of 3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
3-tert-butyl-5-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 509.52 g/mol, XLogP of 6.35, 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-(4-fluorophenyl)-2-hydroxy-6-methyl-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 11962591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).