(2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C20H18F3N3O3S — CID 10873814

IUPAC(2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-12(27)25-14-5-7-16(8-6-14)30-11-19(2,29)18(28)26-15-4-3-13(10-24)17(9-15)20(21,22)23/h3-9,29H,11H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1
InChIKeyFEDHYHIWSREKGN-IBGZPJMESA-N
MW437.44 g/mol
LogP4.02
Rot. Bonds6

About (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

(2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 10873814) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID10873814
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name(2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-12(27)25-14-5-7-16(8-6-14)30-11-19(2,29)18(28)26-15-4-3-13(10-24)17(9-15)20(21,22)23/h3-9,29H,11H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1
InChIKeyFEDHYHIWSREKGN-IBGZPJMESA-N
XLogP4.02
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide with MolForge

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Related Compounds

Bicalutamide
CID 2375
(R)-Bicalutamide
CID 56069
(S)-Bicalutamide
CID 441405
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(4-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 9954749
(2S)-3-{[4-(2-chloroacetamido)phenyl]sulfanyl}-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 9956430
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(3-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 10670612
(2S)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 10715687
(2S)-3-[(3-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 10715688
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(4-isothiocyanatophenyl)sulfanyl]-2-methylpropanamide
CID 10717833
(2R)-3-[(4-aminophenyl)sulfanyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 11794987
Bicalutamide sulfide
CID 9800987
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(3-isothiocyanatobenzene)sulfonyl]-2-methylpropanamide
CID 9869286

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 10873814) is (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is FEDHYHIWSREKGN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-12(27)25-14-5-7-16(8-6-14)30-11-19(2,29)18(28)26-15-4-3-13(10-24)17(9-15)20(21,22)23/h3-9,29H,11H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1.
What are the key properties of (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 437.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10873814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).