2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide

C19H20F3N3O2S — CID 55521769

IUPAC2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H20F3N3O2S/c1-11(28-17-23-10-9-14(25-17)19(20,21)22)15(26)12-5-7-13(8-6-12)24-16(27)18(2,3)4/h5-11H,1-4H3,(H,24,27)
InChIKeyQDIBASSEFSXXEP-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.84
Rot. Bonds5

About 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide

2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide (PubChem CID 55521769) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide
PubChem CID55521769
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H20F3N3O2S/c1-11(28-17-23-10-9-14(25-17)19(20,21)22)15(26)12-5-7-13(8-6-12)24-16(27)18(2,3)4/h5-11H,1-4H3,(H,24,27)
InChIKeyQDIBASSEFSXXEP-UHFFFAOYSA-N
XLogP4.84
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-sulfamoylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46519227
2,2-dimethyl-N-[4-(2-quinolin-4-ylsulfanylpropanoyl)phenyl]propanamide
CID 56583692
N,N-di(propan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 75799947
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 24634188
2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide
CID 46805667
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46519193
2,2-dimethyl-N-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]propanamide
CID 55578497
2,2-dimethyl-N-[4-[(2S)-2-methylbutanoyl]phenyl]propanamide
CID 97135002
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46540580
N-(5-chloro-2-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 134026484
2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide
CID 46666372
N-(3-methoxyphenyl)-2-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55520817

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide (CID 55521769) is 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide is CC(Sc1nccc(C(F)(F)F)n1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide?
The InChIKey is QDIBASSEFSXXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-11(28-17-23-10-9-14(25-17)19(20,21)22)15(26)12-5-7-13(8-6-12)24-16(27)18(2,3)4/h5-11H,1-4H3,(H,24,27).
What are the key properties of 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide?
2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide has a molecular weight of 411.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]phenyl]propanamide is sourced from PubChem (CID 55521769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).