2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide

C14H24F3N3OS — CID 71990547

IUPAC2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
SMILESCCC1CN(C(=O)NCC2CCN(CC(F)(F)F)C2)CCS1
InChIInChI=1S/C14H24F3N3OS/c1-2-12-9-20(5-6-22-12)13(21)18-7-11-3-4-19(8-11)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)
InChIKeyVTJVDLDVLSYLLM-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.41
Rot. Bonds4

About 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide

2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide (PubChem CID 71990547) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
PubChem CID71990547
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide
SMILESCCC1CN(C(=O)NCC2CCN(CC(F)(F)F)C2)CCS1
InChIInChI=1S/C14H24F3N3OS/c1-2-12-9-20(5-6-22-12)13(21)18-7-11-3-4-19(8-11)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21)
InChIKeyVTJVDLDVLSYLLM-UHFFFAOYSA-N
XLogP2.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
CID 72116653
N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 135225023
1-[(2-Methylthiolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 71920197
2,2-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
CID 71974909
1-(2-Methyl-2-methylsulfanylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 71990545
1-(Thiolan-2-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 86817532
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 91652527
(2R,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
CID 96109402
(2S,6S)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
CID 96109403
(2R,6R)-2,6-dimethyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiomorpholine-4-carboxamide
CID 96109404
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090578
1-[[(2S)-2-methylthiolan-2-yl]methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 97090579

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide (CID 71990547) is 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide is CCC1CN(C(=O)NCC2CCN(CC(F)(F)F)C2)CCS1.
What is the InChIKey of 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is VTJVDLDVLSYLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c1-2-12-9-20(5-6-22-12)13(21)18-7-11-3-4-19(8-11)10-14(15,16)17/h11-12H,2-10H2,1H3,(H,18,21).
What are the key properties of 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide?
2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 339.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 71990547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).