3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide

C26H23F3N2O2S — CID 21434124

IUPAC3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H23F3N2O2S/c1-15-16(14-30)12-20(25(2,3)4)23(32)22(15)24(33)31-21-11-10-18(13-19(21)26(27,28)29)34-17-8-6-5-7-9-17/h5-13,32H,1-4H3,(H,31,33)
InChIKeyKYIFMHMCKBWNPE-UHFFFAOYSA-N
MW484.54 g/mol
LogP7.29
Rot. Bonds4

About 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide

3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 21434124) has the molecular formula C26H23F3N2O2S and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide
PubChem CID21434124
Molecular FormulaC26H23F3N2O2S
Molecular Weight484.54 g/mol
Exact Mass484.14
IUPAC Name3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H23F3N2O2S/c1-15-16(14-30)12-20(25(2,3)4)23(32)22(15)24(33)31-21-11-10-18(13-19(21)26(27,28)29)34-17-8-6-5-7-9-17/h5-13,32H,1-4H3,(H,31,33)
InChIKeyKYIFMHMCKBWNPE-UHFFFAOYSA-N
XLogP7.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide (CID 21434124) is 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide is Cc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KYIFMHMCKBWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2S/c1-15-16(14-30)12-20(25(2,3)4)23(32)22(15)24(33)31-21-11-10-18(13-19(21)26(27,28)29)34-17-8-6-5-7-9-17/h5-13,32H,1-4H3,(H,31,33).
What are the key properties of 3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide?
3-tert-butyl-5-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 484.54 g/mol, XLogP of 7.29, 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-cyano-2-hydroxy-6-methyl-N-[4-phenylsulfanyl-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 21434124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).