(2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide

C18H16F3N3O4S — CID 118615029

IUPAC(2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c(C#N)cn2)cc1
InChIInChI=1S/C18H16F3N3O4S/c1-11-3-5-13(6-4-11)29(27,28)10-17(2,26)16(25)24-15-7-14(18(19,20)21)12(8-22)9-23-15/h3-7,9,26H,10H2,1-2H3,(H,23,24,25)/t17-/m0/s1
InChIKeyUTKGKURMKPKLNF-KRWDZBQOSA-N
MW427.40 g/mol
LogP2.44
Rot. Bonds5

About (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide

(2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 118615029) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name(2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID118615029
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name(2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c(C#N)cn2)cc1
InChIInChI=1S/C18H16F3N3O4S/c1-11-3-5-13(6-4-11)29(27,28)10-17(2,26)16(25)24-15-7-14(18(19,20)21)12(8-22)9-23-15/h3-7,9,26H,10H2,1-2H3,(H,23,24,25)/t17-/m0/s1
InChIKeyUTKGKURMKPKLNF-KRWDZBQOSA-N
XLogP2.44
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide (CID 118615029) is (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2cc(C(F)(F)F)c(C#N)cn2)cc1.
What is the InChIKey of (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is UTKGKURMKPKLNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-11-3-5-13(6-4-11)29(27,28)10-17(2,26)16(25)24-15-7-14(18(19,20)21)12(8-22)9-23-15/h3-7,9,26H,10H2,1-2H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide?
(2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 427.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 118615029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).