3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one

C15H17F3N4OS — CID 95047427

IUPAC3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC[C@H](Cn2cc(-c3ccsc3)nn2)C1
InChIInChI=1S/C15H17F3N4OS/c16-15(17,18)6-14(23)21-4-1-2-11(7-21)8-22-9-13(19-20-22)12-3-5-24-10-12/h3,5,9-11H,1-2,4,6-8H2/t11-/m0/s1
InChIKeyNWJAGTJNURZUIP-NSHDSACASA-N
MW358.39 g/mol
LogP3.20
Rot. Bonds4

About 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 95047427) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID95047427
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC[C@H](Cn2cc(-c3ccsc3)nn2)C1
InChIInChI=1S/C15H17F3N4OS/c16-15(17,18)6-14(23)21-4-1-2-11(7-21)8-22-9-13(19-20-22)12-3-5-24-10-12/h3,5,9-11H,1-2,4,6-8H2/t11-/m0/s1
InChIKeyNWJAGTJNURZUIP-NSHDSACASA-N
XLogP3.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(3S)-3-[(4-pyridin-4-yltriazol-1-yl)methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 31042566
pyridin-4-yl-[4-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154889364
[3-[(4-phenyltriazol-1-yl)methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 45233859
1-(4-morpholin-4-ylazepan-1-yl)-2-(4-thiophen-3-yltriazol-1-yl)ethanone
CID 167744426
3,3,3-trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447
2-(4-thiophen-3-yltriazol-1-yl)acetic acid
CID 91972722
1-[[(3R)-1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95211600
1-[[1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
CID 45179659
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 29181741
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
3,3,3-trifluoro-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 61206563
1-[[1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56723128

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one (CID 95047427) is 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCC[C@H](Cn2cc(-c3ccsc3)nn2)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is NWJAGTJNURZUIP-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F3N4OS/c16-15(17,18)6-14(23)21-4-1-2-11(7-21)8-22-9-13(19-20-22)12-3-5-24-10-12/h3,5,9-11H,1-2,4,6-8H2/t11-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 358.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-[(4-thiophen-3-yltriazol-1-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95047427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).