1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

C12H19F3N2OS — CID 119622325

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)19-8-11(18)17-5-3-10(4-6-17)16-7-9-1-2-9/h9-10,16H,1-8H2
InChIKeyQBWKERIHRNPLOE-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 119622325) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
PubChem CID119622325
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)19-8-11(18)17-5-3-10(4-6-17)16-7-9-1-2-9/h9-10,16H,1-8H2
InChIKeyQBWKERIHRNPLOE-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide
CID 43603412
N-cyclopropyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420304
N-(1-cyclopropylethyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66422847
1-[4-(Cyclopropylmethylamino)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 78943227
1-[4-(Cyclopropylmethylamino)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 81482738
1-[4-(Cyclopropylmethylamino)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 81483689
3,3,3-trifluoro-1-[4-[[(3R)-thian-3-yl]amino]piperidin-1-yl]propan-1-one
CID 100683326
3,3,3-trifluoro-1-[4-[[(3S)-thian-3-yl]amino]piperidin-1-yl]propan-1-one
CID 100683336
N-[1-(2-carbamothioyl-3,3,3-trifluoropropyl)piperidin-4-yl]acetamide
CID 103368820
1-[4-(Cyclopropylmethylamino)piperidin-1-yl]-2,2-difluoroethanone
CID 103514265
1-[4-(Cyclopropylmethylamino)piperidin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
CID 103807420
2-(4-aminopiperidin-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
CID 103809155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (CID 119622325) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is O=C(CSC(F)(F)F)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is QBWKERIHRNPLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)19-8-11(18)17-5-3-10(4-6-17)16-7-9-1-2-9/h9-10,16H,1-8H2.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 296.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 119622325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).