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

C25H33FN2O2 — CID 42847919

IUPACN-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC1CN(Cc2ccccc2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C25H33FN2O2/c1-19(2)25(29)28(12-13-30-3)17-22-16-27(15-20-8-5-4-6-9-20)18-24(22)21-10-7-11-23(26)14-21/h4-11,14,19,22,24H,12-13,15-18H2,1-3H3
InChIKeyOOPHXIHCTVTMSF-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.17
Rot. Bonds9

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

N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 42847919) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID42847919
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC NameN-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC1CN(Cc2ccccc2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C25H33FN2O2/c1-19(2)25(29)28(12-13-30-3)17-22-16-27(15-20-8-5-4-6-9-20)18-24(22)21-10-7-11-23(26)14-21/h4-11,14,19,22,24H,12-13,15-18H2,1-3H3
InChIKeyOOPHXIHCTVTMSF-UHFFFAOYSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071810
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-[[4-(3-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071806
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
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-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42869979
N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 93001186
N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 42870093

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 42847919) is N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(CC1CN(Cc2ccccc2)CC1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is OOPHXIHCTVTMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-19(2)25(29)28(12-13-30-3)17-22-16-27(15-20-8-5-4-6-9-20)18-24(22)21-10-7-11-23(26)14-21/h4-11,14,19,22,24H,12-13,15-18H2,1-3H3.
What are the key properties of N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 412.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 42847919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).