N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide

C29H28Cl2N4O2 — CID 10143421

IUPACN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESN#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIInChI=1S/C29H28Cl2N4O2/c30-25-15-26(31)17-27(16-25)33-28(36)19-35(29(37)20-34-11-1-2-12-34)13-10-21-6-8-23(9-7-21)24-5-3-4-22(14-24)18-32/h3-9,14-17H,1-2,10-13,19-20H2,(H,33,36)
InChIKeyUJDYILMGWZMRPM-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.64
Rot. Bonds9

About N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 10143421) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
PubChem CID10143421
Molecular FormulaC29H28Cl2N4O2
Molecular Weight535.48 g/mol
Exact Mass534.16
IUPAC NameN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESN#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIInChI=1S/C29H28Cl2N4O2/c30-25-15-26(31)17-27(16-25)33-28(36)19-35(29(37)20-34-11-1-2-12-34)13-10-21-6-8-23(9-7-21)24-5-3-4-22(14-24)18-32/h3-9,14-17H,1-2,10-13,19-20H2,(H,33,36)
InChIKeyUJDYILMGWZMRPM-UHFFFAOYSA-N
XLogP5.64
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10120125
2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide
CID 160806659
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[2-[4-iodo-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
CID 162578802
N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide
CID 10209906
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10240226
1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 142237733
methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
CID 10240193
2-[6-(3-cyanophenyl)-1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11756387
1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea
CID 59037257
N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
CID 59037368
1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 154071699
2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 113166982

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (CID 10143421) is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1.
What is the InChIKey of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is UJDYILMGWZMRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c30-25-15-26(31)17-27(16-25)33-28(36)19-35(29(37)20-34-11-1-2-12-34)13-10-21-6-8-23(9-7-21)24-5-3-4-22(14-24)18-32/h3-9,14-17H,1-2,10-13,19-20H2,(H,33,36).
What are the key properties of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 535.48 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 10143421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).