thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone

C16H20F3N3OS — CID 72949233

IUPACthiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](Nc2ccc(C(F)(F)F)cc2)CN1)N1CCSCC1
InChIInChI=1S/C16H20F3N3OS/c17-16(18,19)11-1-3-12(4-2-11)21-13-9-14(20-10-13)15(23)22-5-7-24-8-6-22/h1-4,13-14,20-21H,5-10H2/t13-,14-/m0/s1
InChIKeyGSKNDOJPQBNDGY-KBPBESRZSA-N
MW359.42 g/mol
LogP2.42
Rot. Bonds3

About thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone

thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone (PubChem CID 72949233) has the molecular formula C16H20F3N3OS and a molecular weight of 359.42 g/mol. Its IUPAC name is thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Namethiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone
PubChem CID72949233
Molecular FormulaC16H20F3N3OS
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Namethiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](Nc2ccc(C(F)(F)F)cc2)CN1)N1CCSCC1
InChIInChI=1S/C16H20F3N3OS/c17-16(18,19)11-1-3-12(4-2-11)21-13-9-14(20-10-13)15(23)22-5-7-24-8-6-22/h1-4,13-14,20-21H,5-10H2/t13-,14-/m0/s1
InChIKeyGSKNDOJPQBNDGY-KBPBESRZSA-N
XLogP2.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 72949229
[(2S,4S)-4-(4-aminoanilino)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507092
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 69242843
[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507555
(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838208
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 141413532
bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 10188478
N-[4-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43192848
1-(5-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107585253
[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 87425807
(5-cyclopropylpyrazolidin-3-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 74658805

Frequently Asked Questions

What is the IUPAC name of thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone?
The IUPAC name of thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone (CID 72949233) is thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone.
What is the SMILES notation for thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone?
The canonical SMILES for thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](Nc2ccc(C(F)(F)F)cc2)CN1)N1CCSCC1.
What is the InChIKey of thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone?
The InChIKey is GSKNDOJPQBNDGY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20F3N3OS/c17-16(18,19)11-1-3-12(4-2-11)21-13-9-14(20-10-13)15(23)22-5-7-24-8-6-22/h1-4,13-14,20-21H,5-10H2/t13-,14-/m0/s1.
What are the key properties of thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone?
thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone has a molecular weight of 359.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 72949233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).