2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide

C31H31Cl2N5O3 — CID 10188732

IUPAC2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C31H31Cl2N5O3/c1-21(39)35-28-10-11-37(18-28)20-31(41)38(19-30(40)36-29-15-26(32)14-27(33)16-29)12-9-22-5-7-24(8-6-22)25-4-2-3-23(13-25)17-34/h2-8,13-16,28H,9-12,18-20H2,1H3,(H,35,39)(H,36,40)/t28-/m1/s1
InChIKeyGPVBHNJUYAYUAV-MUUNZHRXSA-N
MW592.53 g/mol
LogP4.75
Rot. Bonds10

About 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide

2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide (PubChem CID 10188732) has the molecular formula C31H31Cl2N5O3 and a molecular weight of 592.53 g/mol. Its IUPAC name is 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide
PubChem CID10188732
Molecular FormulaC31H31Cl2N5O3
Molecular Weight592.53 g/mol
Exact Mass591.18
IUPAC Name2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide
SMILESCC(=O)N[C@@H]1CCN(CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C31H31Cl2N5O3/c1-21(39)35-28-10-11-37(18-28)20-31(41)38(19-30(40)36-29-15-26(32)14-27(33)16-29)12-9-22-5-7-24(8-6-22)25-4-2-3-23(13-25)17-34/h2-8,13-16,28H,9-12,18-20H2,1H3,(H,35,39)(H,36,40)/t28-/m1/s1
InChIKeyGPVBHNJUYAYUAV-MUUNZHRXSA-N
XLogP4.75
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
2-[6-(3-cyanophenyl)-1'-cycloheptylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 9851676
2-(6-(3-cyanophenyl)-1-(1-cyclohexylpiperidin-4-yl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-(3,5-dichlorophenyl)acetamide
CID 9986044
2-[1'-acetyl-6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 10007632
2-[6-(3-cyanophenyl)-1'-cyclopentylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 10008279
2-[6-(3-cyanophenyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 10029161
2-[6-(3-cyanophenyl)-1'-ethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 10098577
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10140707
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10143421
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 10143980
N-(3-chloro-4-fluorophenyl)-2-[[4-[4-(4-cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]acetamide
CID 10152726

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide?
The IUPAC name of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide (CID 10188732) is 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide is CC(=O)N[C@@H]1CCN(CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide?
The InChIKey is GPVBHNJUYAYUAV-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31Cl2N5O3/c1-21(39)35-28-10-11-37(18-28)20-31(41)38(19-30(40)36-29-15-26(32)14-27(33)16-29)12-9-22-5-7-24(8-6-22)25-4-2-3-23(13-25)17-34/h2-8,13-16,28H,9-12,18-20H2,1H3,(H,35,39)(H,36,40)/t28-/m1/s1.
What are the key properties of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide?
2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide has a molecular weight of 592.53 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide is sourced from PubChem (CID 10188732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).