N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide

C25H31FN2O3 — CID 42163266

IUPACN-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
SMILESCCc1ccc(CN(C)C(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)cc1
InChIInChI=1S/C25H31FN2O3/c1-4-18-5-7-19(8-6-18)17-28(2)24(30)12-14-25(13-11-23(29)27-25)16-20-9-10-21(31-3)15-22(20)26/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,27,29)/t25-/m0/s1
InChIKeyZMHVGZOXCZKDDR-VWLOTQADSA-N
MW426.53 g/mol
LogP4.03
Rot. Bonds9

About N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide

N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide (PubChem CID 42163266) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
PubChem CID42163266
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
SMILESCCc1ccc(CN(C)C(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)cc1
InChIInChI=1S/C25H31FN2O3/c1-4-18-5-7-19(8-6-18)17-28(2)24(30)12-14-25(13-11-23(29)27-25)16-20-9-10-21(31-3)15-22(20)26/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,27,29)/t25-/m0/s1
InChIKeyZMHVGZOXCZKDDR-VWLOTQADSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 45182238
3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 45168832
N-cyclopropyl-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42164277
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 45168528
3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 45171932
3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 26274935
3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide
CID 42451130
N-[(1-ethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45169113
5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45168482
(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42372932
(5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42406412
(5R)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 26278109

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide (CID 42163266) is N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide is CCc1ccc(CN(C)C(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
The InChIKey is ZMHVGZOXCZKDDR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-4-18-5-7-19(8-6-18)17-28(2)24(30)12-14-25(13-11-23(29)27-25)16-20-9-10-21(31-3)15-22(20)26/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,27,29)/t25-/m0/s1.
What are the key properties of N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide?
N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide has a molecular weight of 426.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 42163266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).