1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine

C29H33Cl2FN2OS — CID 20694345

IUPAC1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4cc(Cl)cc(Cl)c4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H33Cl2FN2OS/c30-26-11-23(12-27(31)13-26)14-34-16-25(29(17-34)24-7-10-36-20-24)15-33-8-5-22(6-9-33)19-35-18-21-1-3-28(32)4-2-21/h1-4,7,10-13,20,22,25,29H,5-6,8-9,14-19H2
InChIKeyUNVCJFMWRRLBLX-UHFFFAOYSA-N
MW547.57 g/mol
LogP7.34
Rot. Bonds9

About 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine

1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (PubChem CID 20694345) has the molecular formula C29H33Cl2FN2OS and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
PubChem CID20694345
Molecular FormulaC29H33Cl2FN2OS
Molecular Weight547.57 g/mol
Exact Mass546.17
IUPAC Name1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4cc(Cl)cc(Cl)c4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H33Cl2FN2OS/c30-26-11-23(12-27(31)13-26)14-34-16-25(29(17-34)24-7-10-36-20-24)15-33-8-5-22(6-9-33)19-35-18-21-1-3-28(32)4-2-21/h1-4,7,10-13,20,22,25,29H,5-6,8-9,14-19H2
InChIKeyUNVCJFMWRRLBLX-UHFFFAOYSA-N
XLogP7.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The IUPAC name of 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (CID 20694345) is 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.
What is the SMILES notation for 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The canonical SMILES for 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is Fc1ccc(COCC2CCN(CC3CN(Cc4cc(Cl)cc(Cl)c4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The InChIKey is UNVCJFMWRRLBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2FN2OS/c30-26-11-23(12-27(31)13-26)14-34-16-25(29(17-34)24-7-10-36-20-24)15-33-8-5-22(6-9-33)19-35-18-21-1-3-28(32)4-2-21/h1-4,7,10-13,20,22,25,29H,5-6,8-9,14-19H2.
What are the key properties of 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine has a molecular weight of 547.57 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3,5-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is sourced from PubChem (CID 20694345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).