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

C12H20F3N3OS — CID 82909385

IUPACN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)C1CSCCN1
InChIInChI=1S/C12H20F3N3OS/c13-12(14,15)8-18-3-1-9(6-18)5-17-11(19)10-7-20-4-2-16-10/h9-10,16H,1-8H2,(H,17,19)
InChIKeyWJADGZXJHZVDCM-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.69
Rot. Bonds4

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

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide (PubChem CID 82909385) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide
PubChem CID82909385
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)C1CSCCN1
InChIInChI=1S/C12H20F3N3OS/c13-12(14,15)8-18-3-1-9(6-18)5-17-11(19)10-7-20-4-2-16-10/h9-10,16H,1-8H2,(H,17,19)
InChIKeyWJADGZXJHZVDCM-UHFFFAOYSA-N
XLogP0.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-oxo-N-propan-2-yl-4-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
CID 53383071
2-Methyl-1-[3-(thian-4-ylamino)pyrrolidin-1-yl]propan-1-one
CID 118740659
8-methyl-N-(3-methylbutyl)-4-propanoyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 20919142
N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 54870138
N-butyl-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 54871182
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 54871878
1,3-Thiazolidin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 54936762
2-tert-butylsulfanyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 60604956
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-thiazolidine-4-carboxamide
CID 60856335
(2S)-2-amino-4-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
CID 61178656
1,3-Thiazolidin-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61260157
1,3-Thiazolidin-4-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 65537799

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide (CID 82909385) is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide is O=C(NCC1CCN(CC(F)(F)F)C1)C1CSCCN1.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide?
The InChIKey is WJADGZXJHZVDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c13-12(14,15)8-18-3-1-9(6-18)5-17-11(19)10-7-20-4-2-16-10/h9-10,16H,1-8H2,(H,17,19).
What are the key properties of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide?
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82909385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).