(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane

C31H38Cl2FN3O3 — CID 144988439

IUPAC(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(Cc2cccc(OCC)c2)C(C)[C@H]1C(=O)NC.CC
InChIInChI=1S/C29H32Cl2FN3O3.C2H6/c1-5-38-23-13-7-10-20(15-23)17-35-19(3)25(28(36)33-4)26(24(32)14-6-9-18(2)30)27(35)29(37)34-22-12-8-11-21(31)16-22;1-2/h6-16,19,25-27H,2,5,17H2,1,3-4H3,(H,33,36)(H,34,37);1-2H3/b9-6-,24-14-;/t19?,25-,26?,27?;/m1./s1
InChIKeyJSSQXDFGWZHOKU-NTLFFEORSA-N
MW590.57 g/mol
LogP7.12
Rot. Bonds10

About (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane

(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane (PubChem CID 144988439) has the molecular formula C31H38Cl2FN3O3 and a molecular weight of 590.57 g/mol. Its IUPAC name is (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane.

Molecular Properties

Compound Name(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane
PubChem CID144988439
Molecular FormulaC31H38Cl2FN3O3
Molecular Weight590.57 g/mol
Exact Mass589.23
IUPAC Name(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(Cc2cccc(OCC)c2)C(C)[C@H]1C(=O)NC.CC
InChIInChI=1S/C29H32Cl2FN3O3.C2H6/c1-5-38-23-13-7-10-20(15-23)17-35-19(3)25(28(36)33-4)26(24(32)14-6-9-18(2)30)27(35)29(37)34-22-12-8-11-21(31)16-22;1-2/h6-16,19,25-27H,2,5,17H2,1,3-4H3,(H,33,36)(H,34,37);1-2H3/b9-6-,24-14-;/t19?,25-,26?,27?;/m1./s1
InChIKeyJSSQXDFGWZHOKU-NTLFFEORSA-N
XLogP7.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane with MolForge

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Related Compounds

methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate
CID 144988506
1-[(3-chlorophenyl)methyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 53284530
(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide
CID 145020182
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine
CID 138646711
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
CID 123587834
methyl 4-[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate
CID 144988360
N-(3-chloro-4-methylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921689
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 145020222
1-[(3-ethoxyphenyl)methyl]-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 43923221
1-[(3-ethoxyphenyl)methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 38098399
N-(3,5-dimethylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43919237
N-(1,3-benzodioxol-5-yl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921462

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane?
The IUPAC name of (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane (CID 144988439) is (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane.
What is the SMILES notation for (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane?
The canonical SMILES for (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane is C=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(Cc2cccc(OCC)c2)C(C)[C@H]1C(=O)NC.CC.
What is the InChIKey of (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane?
The InChIKey is JSSQXDFGWZHOKU-NTLFFEORSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O3.C2H6/c1-5-38-23-13-7-10-20(15-23)17-35-19(3)25(28(36)33-4)26(24(32)14-6-9-18(2)30)27(35)29(37)34-22-12-8-11-21(31)16-22;1-2/h6-16,19,25-27H,2,5,17H2,1,3-4H3,(H,33,36)(H,34,37);1-2H3/b9-6-,24-14-;/t19?,25-,26?,27?;/m1./s1.
What are the key properties of (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane?
(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane has a molecular weight of 590.57 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane is sourced from PubChem (CID 144988439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).