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

C23H31FN2O2S — CID 42870055

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

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

N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide (PubChem CID 42870055) 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]-2-methoxy-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
PubChem CID42870055
Molecular FormulaC23H31FN2O2S
Molecular Weight418.58 g/mol
Exact Mass418.21
IUPAC NameN-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
SMILESCOCC(=O)N(CC(C)C)CC1CN(Cc2cccs2)CC1c1cccc(F)c1
InChIInChI=1S/C23H31FN2O2S/c1-17(2)11-26(23(27)16-28-3)13-19-12-25(14-21-8-5-9-29-21)15-22(19)18-6-4-7-20(24)10-18/h4-10,17,19,22H,11-16H2,1-3H3
InChIKeyVYCIKRDOGYOZAA-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

N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
4-fluoro-N-(2-methylpropyl)-N-[[(3S,4S)-1-(thiophen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 92992610
N-[[(3S,4S)-4-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 93324085
N-[[4-(3-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 42870044
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42869979
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42869969
N-[[4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870272
N-[[1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847864
N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46037212
N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 93001201
N-[[4-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42864103
N-[[4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870268

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide (CID 42870055) is N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide is COCC(=O)N(CC(C)C)CC1CN(Cc2cccs2)CC1c1cccc(F)c1.
What is the InChIKey of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
The InChIKey is VYCIKRDOGYOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-17(2)11-26(23(27)16-28-3)13-19-12-25(14-21-8-5-9-29-21)15-22(19)18-6-4-7-20(24)10-18/h4-10,17,19,22H,11-16H2,1-3H3.
What are the key properties of N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide?
N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide 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]-2-methoxy-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42870055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).