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

C29H33Cl2FN2OS — CID 20694341

IUPAC1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)c(Cl)c4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H33Cl2FN2OS/c30-28-6-3-23(13-29(28)31)14-34-16-25(27(17-34)24-9-12-36-20-24)15-33-10-7-22(8-11-33)19-35-18-21-1-4-26(32)5-2-21/h1-6,9,12-13,20,22,25,27H,7-8,10-11,14-19H2
InChIKeyZNQVAKUTLCGJGR-UHFFFAOYSA-N
MW547.57 g/mol
LogP7.34
Rot. Bonds9

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

1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (PubChem CID 20694341) has the molecular formula C29H33Cl2FN2OS and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
PubChem CID20694341
Molecular FormulaC29H33Cl2FN2OS
Molecular Weight547.57 g/mol
Exact Mass546.17
IUPAC Name1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)c(Cl)c4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H33Cl2FN2OS/c30-28-6-3-23(13-29(28)31)14-34-16-25(27(17-34)24-9-12-36-20-24)15-33-10-7-22(8-11-33)19-35-18-21-1-4-26(32)5-2-21/h1-6,9,12-13,20,22,25,27H,7-8,10-11,14-19H2
InChIKeyZNQVAKUTLCGJGR-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-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The IUPAC name of 1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (CID 20694341) is 1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.
What is the SMILES notation for 1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The canonical SMILES for 1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is Fc1ccc(COCC2CCN(CC3CN(Cc4ccc(Cl)c(Cl)c4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The InChIKey is ZNQVAKUTLCGJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2FN2OS/c30-28-6-3-23(13-29(28)31)14-34-16-25(27(17-34)24-9-12-36-20-24)15-33-10-7-22(8-11-33)19-35-18-21-1-4-26(32)5-2-21/h1-6,9,12-13,20,22,25,27H,7-8,10-11,14-19H2.
What are the key properties of 1-[[1-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
1-[[1-[(3,4-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-[(3,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is sourced from PubChem (CID 20694341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).