1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone

C16H21F3N4OS — CID 171993004

IUPAC1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCSCC1
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)13-1-4-20-15(21-13)23-5-2-12(3-6-23)11-14(24)22-7-9-25-10-8-22/h1,4,12H,2-3,5-11H2
InChIKeyDNWLXNCJSHTXKW-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.68
Rot. Bonds3

About 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone

1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone (PubChem CID 171993004) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
PubChem CID171993004
Molecular FormulaC16H21F3N4OS
Molecular Weight374.43 g/mol
Exact Mass374.14
IUPAC Name1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCSCC1
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)13-1-4-20-15(21-13)23-5-2-12(3-6-23)11-14(24)22-7-9-25-10-8-22/h1,4,12H,2-3,5-11H2
InChIKeyDNWLXNCJSHTXKW-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171993086
2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67364339
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171994305
2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171992978
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
2-(4-ethoxypiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133271291
[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321382
2-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171992968

Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
The IUPAC name of 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone (CID 171993004) is 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone is O=C(CC1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
The InChIKey is DNWLXNCJSHTXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS/c17-16(18,19)13-1-4-20-15(21-13)23-5-2-12(3-6-23)11-14(24)22-7-9-25-10-8-22/h1,4,12H,2-3,5-11H2.
What are the key properties of 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone?
1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone has a molecular weight of 374.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone is sourced from PubChem (CID 171993004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).