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

C22H21F3N4OS — CID 1152241

IUPAC(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H21F3N4OS/c1-14(20(30)26-16-9-11-17(12-10-16)29(2)3)31-21-27-18(15-7-5-4-6-8-15)13-19(28-21)22(23,24)25/h4-14H,1-3H3,(H,26,30)/t14-/m0/s1
InChIKeyGHNKJPCRIUOKAD-AWEZNQCLSA-N
MW446.50 g/mol
LogP5.35
Rot. Bonds6

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

(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1152241) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1152241
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H21F3N4OS/c1-14(20(30)26-16-9-11-17(12-10-16)29(2)3)31-21-27-18(15-7-5-4-6-8-15)13-19(28-21)22(23,24)25/h4-14H,1-3H3,(H,26,30)/t14-/m0/s1
InChIKeyGHNKJPCRIUOKAD-AWEZNQCLSA-N
XLogP5.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
CID 993284
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152230
(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
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
N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145658

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1152241) is (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is GHNKJPCRIUOKAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-14(20(30)26-16-9-11-17(12-10-16)29(2)3)31-21-27-18(15-7-5-4-6-8-15)13-19(28-21)22(23,24)25/h4-14H,1-3H3,(H,26,30)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 446.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1152241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).