(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide

C19H15F3N4OS — CID 993284

IUPAC(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1
InChIInChI=1S/C19H15F3N4OS/c1-12(17(27)24-14-8-5-9-23-11-14)28-18-25-15(13-6-3-2-4-7-13)10-16(26-18)19(20,21)22/h2-12H,1H3,(H,24,27)/t12-/m0/s1
InChIKeyGTPJWXXQVGJKPY-LBPRGKRZSA-N
MW404.42 g/mol
LogP4.68
Rot. Bonds5

About (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide

(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide (PubChem CID 993284) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
PubChem CID993284
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1
InChIInChI=1S/C19H15F3N4OS/c1-12(17(27)24-14-8-5-9-23-11-14)28-18-25-15(13-6-3-2-4-7-13)10-16(26-18)19(20,21)22/h2-12H,1H3,(H,24,27)/t12-/m0/s1
InChIKeyGTPJWXXQVGJKPY-LBPRGKRZSA-N
XLogP4.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091
(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)-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
(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
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
(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152130
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 6971241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide (CID 993284) is (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide is C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1.
What is the InChIKey of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide?
The InChIKey is GTPJWXXQVGJKPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-12(17(27)24-14-8-5-9-23-11-14)28-18-25-15(13-6-3-2-4-7-13)10-16(26-18)19(20,21)22/h2-12H,1H3,(H,24,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide?
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide has a molecular weight of 404.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 993284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).