2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide

C21H24F3N3OS — CID 121142641

IUPAC2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C21H24F3N3OS/c1-14(2)29-18-6-3-15(4-7-18)11-20(28)26-17-9-10-27(13-17)19-8-5-16(12-25-19)21(22,23)24/h3-8,12,14,17H,9-11,13H2,1-2H3,(H,26,28)
InChIKeyXQWZRBNNRJJMHQ-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.54
Rot. Bonds6

About 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide

2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 121142641) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID121142641
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C21H24F3N3OS/c1-14(2)29-18-6-3-15(4-7-18)11-20(28)26-17-9-10-27(13-17)19-8-5-16(12-25-19)21(22,23)24/h3-8,12,14,17H,9-11,13H2,1-2H3,(H,26,28)
InChIKeyXQWZRBNNRJJMHQ-UHFFFAOYSA-N
XLogP4.54
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 121142698
3-(3,4-dimethylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 121142717
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
4-propyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142595
2-pyrazol-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 121142764
2-(4-propan-2-ylsulfanylphenyl)-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129356833
3-cyclohexyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 121142589
2-[4-(trifluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55764655
3-(3-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 121142708
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
1-propan-2-yl-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]urea
CID 95714073

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide (CID 121142641) is 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide is CC(C)Sc1ccc(CC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is XQWZRBNNRJJMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-14(2)29-18-6-3-15(4-7-18)11-20(28)26-17-9-10-27(13-17)19-8-5-16(12-25-19)21(22,23)24/h3-8,12,14,17H,9-11,13H2,1-2H3,(H,26,28).
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide?
2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 121142641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).