3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide

C27H22F3N3O2S — CID 21434141

IUPAC3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccc(C#N)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N3O2S/c1-15-17(14-32)11-21(26(2,3)4)24(34)23(15)25(35)33-22-10-9-19(12-20(22)27(28,29)30)36-18-7-5-16(13-31)6-8-18/h5-12,34H,1-4H3,(H,33,35)
InChIKeyQFIHSANNOBCFSG-UHFFFAOYSA-N
MW509.55 g/mol
LogP7.16
Rot. Bonds4

About 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide

3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide (PubChem CID 21434141) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide
PubChem CID21434141
Molecular FormulaC27H22F3N3O2S
Molecular Weight509.55 g/mol
Exact Mass509.14
IUPAC Name3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccc(C#N)cc2)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N3O2S/c1-15-17(14-32)11-21(26(2,3)4)24(34)23(15)25(35)33-22-10-9-19(12-20(22)27(28,29)30)36-18-7-5-16(13-31)6-8-18/h5-12,34H,1-4H3,(H,33,35)
InChIKeyQFIHSANNOBCFSG-UHFFFAOYSA-N
XLogP7.16
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11993033
5-bromo-3-tert-butyl-N-[4-cyano-2-(trifluoromethoxy)phenyl]-2-hydroxy-6-methylbenzamide
CID 11960276
N-[4-(4-bromophenyl)sulfinylphenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
CID 21434123
3-tert-butyl-5-chloro-N-(2-chloro-4-methylphenyl)-2-hydroxy-6-methylbenzamide
CID 118641906
N-(2-tert-butylphenyl)-4-cyanobenzamide
CID 7688668
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
2-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 76888025
5-bromo-N-[4-cyano-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 60705604
1-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81179376
N-[2-amino-5-(4-cyanophenyl)sulfanylphenyl]acetamide
CID 70626300
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide?
The IUPAC name of 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide (CID 21434141) is 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide is Cc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(Sc2ccc(C#N)cc2)cc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide?
The InChIKey is QFIHSANNOBCFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2S/c1-15-17(14-32)11-21(26(2,3)4)24(34)23(15)25(35)33-22-10-9-19(12-20(22)27(28,29)30)36-18-7-5-16(13-31)6-8-18/h5-12,34H,1-4H3,(H,33,35).
What are the key properties of 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide?
3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide has a molecular weight of 509.55 g/mol, XLogP of 7.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-cyano-N-[4-(4-cyanophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 21434141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).