4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide

C37H37FN4O4 — CID 142686010

IUPAC4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
SMILESN#CCCC1CN(CCc2ccc3ccccc3c2)C(=O)CN1C(=O)C(Cc1ccc(F)cc1)C(Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C37H37FN4O4/c38-30-13-8-25(9-14-30)22-34(33(36(40)45)21-26-10-15-32(43)16-11-26)37(46)42-24-35(44)41(23-31(42)6-3-18-39)19-17-27-7-12-28-4-1-2-5-29(28)20-27/h1-2,4-5,7-16,20,31,33-34,43H,3,6,17,19,21-24H2,(H2,40,45)
InChIKeyLEKZMMAONMGRRI-UHFFFAOYSA-N
MW620.73 g/mol
LogP4.77
Rot. Bonds12

About 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide

4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide (PubChem CID 142686010) has the molecular formula C37H37FN4O4 and a molecular weight of 620.73 g/mol. Its IUPAC name is 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
PubChem CID142686010
Molecular FormulaC37H37FN4O4
Molecular Weight620.73 g/mol
Exact Mass620.28
IUPAC Name4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
SMILESN#CCCC1CN(CCc2ccc3ccccc3c2)C(=O)CN1C(=O)C(Cc1ccc(F)cc1)C(Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C37H37FN4O4/c38-30-13-8-25(9-14-30)22-34(33(36(40)45)21-26-10-15-32(43)16-11-26)37(46)42-24-35(44)41(23-31(42)6-3-18-39)19-17-27-7-12-28-4-1-2-5-29(28)20-27/h1-2,4-5,7-16,20,31,33-34,43H,3,6,17,19,21-24H2,(H2,40,45)
InChIKeyLEKZMMAONMGRRI-UHFFFAOYSA-N
XLogP4.77
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
CID 142686007
4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
CID 142686003
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 22015674
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706074
3-naphthalen-2-ylpropanenitrile
CID 13308301
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 11455369
2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
CID 91255088
2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid
CID 10196659
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 11756364
2-[(2S)-1-methyl-4-(2-naphthalen-2-ylethyl)-3-oxopiperazin-2-yl]ethylurea
CID 59693731

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide (CID 142686010) is 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide is N#CCCC1CN(CCc2ccc3ccccc3c2)C(=O)CN1C(=O)C(Cc1ccc(F)cc1)C(Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is LEKZMMAONMGRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN4O4/c38-30-13-8-25(9-14-30)22-34(33(36(40)45)21-26-10-15-32(43)16-11-26)37(46)42-24-35(44)41(23-31(42)6-3-18-39)19-17-27-7-12-28-4-1-2-5-29(28)20-27/h1-2,4-5,7-16,20,31,33-34,43H,3,6,17,19,21-24H2,(H2,40,45).
What are the key properties of 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 620.73 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 142686010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).