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

C23H31FN2O2S — CID 46071810

IUPACN-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC1CN(Cc2ccsc2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O2S/c1-17(2)23(27)26(8-9-28-3)14-20-13-25(12-18-7-10-29-16-18)15-22(20)19-5-4-6-21(24)11-19/h4-7,10-11,16-17,20,22H,8-9,12-15H2,1-3H3
InChIKeyPQEPLMLPOKYFKQ-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.23
Rot. Bonds9

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

N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 46071810) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID46071810
Molecular FormulaC23H31FN2O2S
Molecular Weight418.58 g/mol
Exact Mass418.21
IUPAC NameN-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC1CN(Cc2ccsc2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O2S/c1-17(2)23(27)26(8-9-28-3)14-20-13-25(12-18-7-10-29-16-18)15-22(20)19-5-4-6-21(24)11-19/h4-7,10-11,16-17,20,22H,8-9,12-15H2,1-3H3
InChIKeyPQEPLMLPOKYFKQ-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]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42847919
N-[[4-(3-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071806
N-[[(3R,4R)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 129428610
N-[[(3S,4S)-4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93001005
N-[[(3R,4S)-4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93001016
N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 93001008
N-[[(3R,4R)-4-(3-methoxyphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 98636231
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42869979
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-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46037212
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 93001186

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 46071810) is N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(CC1CN(Cc2ccsc2)CC1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is PQEPLMLPOKYFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-17(2)23(27)26(8-9-28-3)14-20-13-25(12-18-7-10-29-16-18)15-22(20)19-5-4-6-21(24)11-19/h4-7,10-11,16-17,20,22H,8-9,12-15H2,1-3H3.
What are the key properties of N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[[4-(3-fluorophenyl)-1-(thiophen-3-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-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 46071810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).