N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide

C23H31FN2O2S — CID 46071805

IUPACN-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC1CN(Cc2cccs2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O2S/c1-17(2)23(27)26(9-10-28-3)14-19-13-25(15-21-8-5-11-29-21)16-22(19)18-6-4-7-20(24)12-18/h4-8,11-12,17,19,22H,9-10,13-16H2,1-3H3
InChIKeyHTQWRLSEVGPVIZ-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.23
Rot. Bonds9

About N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide

N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 46071805) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID46071805
Molecular FormulaC23H31FN2O2S
Molecular Weight418.58 g/mol
Exact Mass418.21
IUPAC NameN-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC1CN(Cc2cccs2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O2S/c1-17(2)23(27)26(9-10-28-3)14-19-13-25(15-21-8-5-11-29-21)16-22(19)18-6-4-7-20(24)12-18/h4-8,11-12,17,19,22H,9-10,13-16H2,1-3H3
InChIKeyHTQWRLSEVGPVIZ-UHFFFAOYSA-N
XLogP4.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 24980824
1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24817119
1-[2-(3-Fluorophenyl)pyrrolidin-1-YL]-2-(thiophen-2-YL)ethan-1-one
CID 20895671
4-[[1-(Thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]morpholine
CID 46068285
2-((4-fluorophenyl)thio)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)acetamide
CID 49676622
3-(2-fluorophenyl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)propanamide
CID 73167963
N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-3-(4-(trifluoromethyl)phenyl)propanamide
CID 73167964
1-[(3R,3AR,7AS)-5-Benzyl-3-(thiophen-3-YL)-hexahydro-2H-pyrrolo[3,2-C]pyridin-1-YL]ethanone
CID 92550017
2-methoxy-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]acetamide
CID 134802476
N-[(4-fluorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[2-(2-thienyl)ethyl]-2H-pyrrole-3-carboxamide
CID 54698185
[4-(4-Methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42680502
2-(benzylthio)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)acetamide
CID 49676621

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 46071805) is N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(CC1CN(Cc2cccs2)CC1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is HTQWRLSEVGPVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-17(2)23(27)26(9-10-28-3)14-19-13-25(15-21-8-5-11-29-21)16-22(19)18-6-4-7-20(24)12-18/h4-8,11-12,17,19,22H,9-10,13-16H2,1-3H3.
What are the key properties of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 418.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 46071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).