4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide

C22H18F3N5O3 — CID 162643882

IUPAC4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide
SMILESC[C@](O)(Cn1cc(-c2ccc(C(N)=O)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3/c1-21(33,20(32)29-17-7-6-15(9-26)18(8-17)22(23,24)25)12-30-11-16(10-28-30)13-2-4-14(5-3-13)19(27)31/h2-8,10-11,33H,12H2,1H3,(H2,27,31)(H,29,32)/t21-/m0/s1
InChIKeyNGDJDYAIYPAWEH-NRFANRHFSA-N
MW457.41 g/mol
LogP2.93
Rot. Bonds6

About 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide

4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide (PubChem CID 162643882) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide
PubChem CID162643882
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide
SMILESC[C@](O)(Cn1cc(-c2ccc(C(N)=O)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3/c1-21(33,20(32)29-17-7-6-15(9-26)18(8-17)22(23,24)25)12-30-11-16(10-28-30)13-2-4-14(5-3-13)19(27)31/h2-8,10-11,33H,12H2,1H3,(H2,27,31)(H,29,32)/t21-/m0/s1
InChIKeyNGDJDYAIYPAWEH-NRFANRHFSA-N
XLogP2.93
TPSA134.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide (CID 162643882) is 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide is C[C@](O)(Cn1cc(-c2ccc(C(N)=O)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide?
The InChIKey is NGDJDYAIYPAWEH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-21(33,20(32)29-17-7-6-15(9-26)18(8-17)22(23,24)25)12-30-11-16(10-28-30)13-2-4-14(5-3-13)19(27)31/h2-8,10-11,33H,12H2,1H3,(H2,27,31)(H,29,32)/t21-/m0/s1.
What are the key properties of 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide?
4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide has a molecular weight of 457.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 162643882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).