(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C22H18F3N3O2S — CID 1152091

IUPAC(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H18F3N3O2S/c1-13(29)16-9-6-10-17(11-16)26-20(30)14(2)31-21-27-18(15-7-4-3-5-8-15)12-19(28-21)22(23,24)25/h3-12,14H,1-2H3,(H,26,30)/t14-/m0/s1
InChIKeyOXRAUTPDGIFVRT-AWEZNQCLSA-N
MW445.47 g/mol
LogP5.48
Rot. Bonds6

About (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1152091) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1152091
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H18F3N3O2S/c1-13(29)16-9-6-10-17(11-16)26-20(30)14(2)31-21-27-18(15-7-4-3-5-8-15)12-19(28-21)22(23,24)25/h3-12,14H,1-2H3,(H,26,30)/t14-/m0/s1
InChIKeyOXRAUTPDGIFVRT-AWEZNQCLSA-N
XLogP5.48
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
CID 993284
(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152241
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 1152237
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152230
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylpropanamide
CID 3145663
N-(2,4-dichlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145589
(2S)-N-benzyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152152
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152130
3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid
CID 23998326

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1152091) is (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is OXRAUTPDGIFVRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-13(29)16-9-6-10-17(11-16)26-20(30)14(2)31-21-27-18(15-7-4-3-5-8-15)12-19(28-21)22(23,24)25/h3-12,14H,1-2H3,(H,26,30)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 445.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1152091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).