(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid

C27H38Cl2N2O2S — CID 142916483

IUPAC(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid
SMILESCCCC(CC1CCN(C)CC1)C(=O)O.Clc1ccc(CN2CC[C@@H](c3ccsc3)C2)c(Cl)c1
InChIInChI=1S/C15H15Cl2NS.C12H23NO2/c16-14-2-1-12(15(17)7-14)9-18-5-3-11(8-18)13-4-6-19-10-13;1-3-4-11(12(14)15)9-10-5-7-13(2)8-6-10/h1-2,4,6-7,10-11H,3,5,8-9H2;10-11H,3-9H2,1-2H3,(H,14,15)/t11-;/m1./s1
InChIKeyZYFRJRXTZXYEAQ-RFVHGSKJSA-N
MW525.59 g/mol
LogP7.26
Rot. Bonds8

About (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid

(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid (PubChem CID 142916483) has the molecular formula C27H38Cl2N2O2S and a molecular weight of 525.59 g/mol. Its IUPAC name is (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid
PubChem CID142916483
Molecular FormulaC27H38Cl2N2O2S
Molecular Weight525.59 g/mol
Exact Mass524.20
IUPAC Name(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid
SMILESCCCC(CC1CCN(C)CC1)C(=O)O.Clc1ccc(CN2CC[C@@H](c3ccsc3)C2)c(Cl)c1
InChIInChI=1S/C15H15Cl2NS.C12H23NO2/c16-14-2-1-12(15(17)7-14)9-18-5-3-11(8-18)13-4-6-19-10-13;1-3-4-11(12(14)15)9-10-5-7-13(2)8-6-10/h1-2,4,6-7,10-11H,3,5,8-9H2;10-11H,3-9H2,1-2H3,(H,14,15)/t11-;/m1./s1
InChIKeyZYFRJRXTZXYEAQ-RFVHGSKJSA-N
XLogP7.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid?
The IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid (CID 142916483) is (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid.
What is the SMILES notation for (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid?
The canonical SMILES for (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid is CCCC(CC1CCN(C)CC1)C(=O)O.Clc1ccc(CN2CC[C@@H](c3ccsc3)C2)c(Cl)c1.
What is the InChIKey of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid?
The InChIKey is ZYFRJRXTZXYEAQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H15Cl2NS.C12H23NO2/c16-14-2-1-12(15(17)7-14)9-18-5-3-11(8-18)13-4-6-19-10-13;1-3-4-11(12(14)15)9-10-5-7-13(2)8-6-10/h1-2,4,6-7,10-11H,3,5,8-9H2;10-11H,3-9H2,1-2H3,(H,14,15)/t11-;/m1./s1.
What are the key properties of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid?
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid has a molecular weight of 525.59 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;2-[(1-methylpiperidin-4-yl)methyl]pentanoic acid is sourced from PubChem (CID 142916483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).