2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide

C15H19F3N2OS — CID 96547753

IUPAC2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCSCC(=O)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H19F3N2OS/c1-22-10-14(21)19-13-6-7-20(9-13)8-11-2-4-12(5-3-11)15(16,17)18/h2-5,13H,6-10H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyGEJGNQVQKFTPHQ-CYBMUJFWSA-N
MW332.39 g/mol
LogP2.76
Rot. Bonds5

About 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide

2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 96547753) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID96547753
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
SMILESCSCC(=O)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H19F3N2OS/c1-22-10-14(21)19-13-6-7-20(9-13)8-11-2-4-12(5-3-11)15(16,17)18/h2-5,13H,6-10H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyGEJGNQVQKFTPHQ-CYBMUJFWSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]cyclopentane-1-carboxamide
CID 119888114
2-(2-hydroxypropan-2-yl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 146089262
N-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 126855428
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891
3-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 119888128
2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922769
3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111922955
(2S,5R)-5-(aminomethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120800683
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
N-cyclopropyl-3-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]propanamide
CID 42358991
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 25494326
2-methyl-1-(2-methylpropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923170

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide (CID 96547753) is 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide is CSCC(=O)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is GEJGNQVQKFTPHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c1-22-10-14(21)19-13-6-7-20(9-13)8-11-2-4-12(5-3-11)15(16,17)18/h2-5,13H,6-10H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide?
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 332.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 96547753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).