4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine

C21H25F3N2OS — CID 46068285

IUPAC4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine
SMILESFC(F)(F)c1cccc(C2CN(Cc3cccs3)CC2CN2CCOCC2)c1
InChIInChI=1S/C21H25F3N2OS/c22-21(23,24)18-4-1-3-16(11-18)20-15-26(14-19-5-2-10-28-19)13-17(20)12-25-6-8-27-9-7-25/h1-5,10-11,17,20H,6-9,12-15H2
InChIKeyPNNNNAWHAMVDMI-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.31
Rot. Bonds5

About 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine

4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine (PubChem CID 46068285) has the molecular formula C21H25F3N2OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine
PubChem CID46068285
Molecular FormulaC21H25F3N2OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine
SMILESFC(F)(F)c1cccc(C2CN(Cc3cccs3)CC2CN2CCOCC2)c1
InChIInChI=1S/C21H25F3N2OS/c22-21(23,24)18-4-1-3-16(11-18)20-15-26(14-19-5-2-10-28-19)13-17(20)12-25-6-8-27-9-7-25/h1-5,10-11,17,20H,6-9,12-15H2
InChIKeyPNNNNAWHAMVDMI-UHFFFAOYSA-N
XLogP4.31
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5E)-3-benzyl-5-[phenyl(thiophen-2-yl)methylidene]-2-(trifluoromethyl)-1,3-oxazolidine
CID 155929871
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 16673176
N-[(2-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 16673180
3-[2-(4-Morpholinylmethyl)phenyl]-2-thiophenecarbonitrile
CID 29107176
N-{[4-(3-Fluorophenyl)-1-[(thiophen-2-YL)methyl]pyrrolidin-3-YL]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071805
N-{[4-(3-Fluorophenyl)-1-[(3-methylthiophen-2-YL)methyl]pyrrolidin-3-YL]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071806
N-{[4-(3-Fluorophenyl)-1-(3-thienylmethyl)tetrahydro-1H-pyrrol-3-YL]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071810
1-Benzyl-3-(R)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(R)-(3-thienyl)pyrrolidine
CID 9824260
1-allyl-3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(RS)-(3-thienyl)pyrrolidine
CID 18364713
1-Benzyl-3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(RS)-(3-thienyl)pyrrolidine
CID 18364739
4-(4-Fluorophenyl)-1-[[4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine
CID 18364741
4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine
CID 20694305

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine (CID 46068285) is 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine is FC(F)(F)c1cccc(C2CN(Cc3cccs3)CC2CN2CCOCC2)c1.
What is the InChIKey of 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine?
The InChIKey is PNNNNAWHAMVDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2OS/c22-21(23,24)18-4-1-3-16(11-18)20-15-26(14-19-5-2-10-28-19)13-17(20)12-25-6-8-27-9-7-25/h1-5,10-11,17,20H,6-9,12-15H2.
What are the key properties of 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine?
4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine has a molecular weight of 410.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine is sourced from PubChem (CID 46068285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).