(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide

C21H15F5N4O2 — CID 137405480

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccc(F)cc2)c(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F5N4O2/c1-20(32,11-30-10-16(18(23)29-30)12-2-5-14(22)6-3-12)19(31)28-15-7-4-13(9-27)17(8-15)21(24,25)26/h2-8,10,32H,11H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyYWQULOAWCGYSTO-FQEVSTJZSA-N
MW450.37 g/mol
LogP4.11
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 137405480) has the molecular formula C21H15F5N4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide
PubChem CID137405480
Molecular FormulaC21H15F5N4O2
Molecular Weight450.37 g/mol
Exact Mass450.11
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cc(-c2ccc(F)cc2)c(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F5N4O2/c1-20(32,11-30-10-16(18(23)29-30)12-2-5-14(22)6-3-12)19(31)28-15-7-4-13(9-27)17(8-15)21(24,25)26/h2-8,10,32H,11H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyYWQULOAWCGYSTO-FQEVSTJZSA-N
XLogP4.11
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide (CID 137405480) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1cc(-c2ccc(F)cc2)c(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is YWQULOAWCGYSTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F5N4O2/c1-20(32,11-30-10-16(18(23)29-30)12-2-5-14(22)6-3-12)19(31)28-15-7-4-13(9-27)17(8-15)21(24,25)26/h2-8,10,32H,11H2,1H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 450.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(4-fluorophenyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 137405480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).