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

C22H29FN2O3S — CID 46071826

IUPACN-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CC1CN(Cc2ccsc2)CC1c1cccc(F)c1)C(=O)COC
InChIInChI=1S/C22H29FN2O3S/c1-27-8-7-25(22(26)15-28-2)13-19-12-24(11-17-6-9-29-16-17)14-21(19)18-4-3-5-20(23)10-18/h3-6,9-10,16,19,21H,7-8,11-15H2,1-2H3
InChIKeyGRZOZPABTHGFDP-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.22
Rot. Bonds10

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

N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide (PubChem CID 46071826) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
PubChem CID46071826
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
SMILESCOCCN(CC1CN(Cc2ccsc2)CC1c1cccc(F)c1)C(=O)COC
InChIInChI=1S/C22H29FN2O3S/c1-27-8-7-25(22(26)15-28-2)13-19-12-24(11-17-6-9-29-16-17)14-21(19)18-4-3-5-20(23)10-18/h3-6,9-10,16,19,21H,7-8,11-15H2,1-2H3
InChIKeyGRZOZPABTHGFDP-UHFFFAOYSA-N
XLogP3.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-methoxy-2-methylpropanamide
CID 103029101
2-(benzylthio)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)acetamide
CID 49676621
2-methoxy-N-[1-[(3-thiophen-2-ylphenyl)methyl]piperidin-4-yl]acetamide
CID 134799785
N-({[(4-Fluorophenyl)methyl][(5-methylthiophen-2-YL)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 4641362
N-(2-(4-fluorophenyl)-1-{1-[3-(2-thienyl)propanoyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide
CID 45185249
N-{2-(4-fluorophenyl)-1-[1-(2-thienylcarbonyl)-4-piperidinyl]ethyl}-2-methoxy-N-methylacetamide
CID 45241533
N-[(4-fluorophenyl)methyl]-2-[(2-methoxyacetyl)-(2-pyrrolidin-1-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 45941647
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 45942935

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide (CID 46071826) is N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide is COCCN(CC1CN(Cc2ccsc2)CC1c1cccc(F)c1)C(=O)COC.
What is the InChIKey of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide?
The InChIKey is GRZOZPABTHGFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-27-8-7-25(22(26)15-28-2)13-19-12-24(11-17-6-9-29-16-17)14-21(19)18-4-3-5-20(23)10-18/h3-6,9-10,16,19,21H,7-8,11-15H2,1-2H3.
What are the key properties of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide?
N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide has a molecular weight of 420.55 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 46071826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).