(2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C26H21F3N4O2 — CID 122650648

IUPAC(2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1
InChIInChI=1S/C26H21F3N4O2/c1-25(35,24(34)32-20-10-8-19(15-31)23(12-20)26(27,28)29)16-33(2)21-11-9-18(14-30)22(13-21)17-6-4-3-5-7-17/h3-13,35H,16H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyIJSTYVUOTHDSEX-VWLOTQADSA-N
MW478.47 g/mol
LogP4.94
Rot. Bonds6

About (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

(2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 122650648) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID122650648
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name(2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESCN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1
InChIInChI=1S/C26H21F3N4O2/c1-25(35,24(34)32-20-10-8-19(15-31)23(12-20)26(27,28)29)16-33(2)21-11-9-18(14-30)22(13-21)17-6-4-3-5-7-17/h3-13,35H,16H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyIJSTYVUOTHDSEX-VWLOTQADSA-N
XLogP4.94
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 122650648) is (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1.
What is the InChIKey of (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is IJSTYVUOTHDSEX-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-25(35,24(34)32-20-10-8-19(15-31)23(12-20)26(27,28)29)16-33(2)21-11-9-18(14-30)22(13-21)17-6-4-3-5-7-17/h3-13,35H,16H2,1-2H3,(H,32,34)/t25-/m0/s1.
What are the key properties of (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 478.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyano-N-methyl-3-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122650648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).