3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol

C28H40Cl2N2O2S — CID 18423435

IUPAC3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
SMILESCC(C)(CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1)OCCCO
InChIInChI=1S/C28H40Cl2N2O2S/c1-28(2,34-12-3-11-33)15-21-6-9-31(10-7-21)17-24-18-32(19-26(24)23-8-13-35-20-23)16-22-4-5-25(29)14-27(22)30/h4-5,8,13-14,20-21,24,26,33H,3,6-7,9-12,15-19H2,1-2H3
InChIKeyAEQUBEVYDIWHED-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.55
Rot. Bonds11

About 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol

3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol (PubChem CID 18423435) has the molecular formula C28H40Cl2N2O2S and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
PubChem CID18423435
Molecular FormulaC28H40Cl2N2O2S
Molecular Weight539.61 g/mol
Exact Mass538.22
IUPAC Name3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
SMILESCC(C)(CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1)OCCCO
InChIInChI=1S/C28H40Cl2N2O2S/c1-28(2,34-12-3-11-33)15-21-6-9-31(10-7-21)17-24-18-32(19-26(24)23-8-13-35-20-23)16-22-4-5-25(29)14-27(22)30/h4-5,8,13-14,20-21,24,26,33H,3,6-7,9-12,15-19H2,1-2H3
InChIKeyAEQUBEVYDIWHED-UHFFFAOYSA-N
XLogP6.55
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol?
The IUPAC name of 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol (CID 18423435) is 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol?
The canonical SMILES for 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol is CC(C)(CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1)OCCCO.
What is the InChIKey of 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol?
The InChIKey is AEQUBEVYDIWHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40Cl2N2O2S/c1-28(2,34-12-3-11-33)15-21-6-9-31(10-7-21)17-24-18-32(19-26(24)23-8-13-35-20-23)16-22-4-5-25(29)14-27(22)30/h4-5,8,13-14,20-21,24,26,33H,3,6-7,9-12,15-19H2,1-2H3.
What are the key properties of 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol?
3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol has a molecular weight of 539.61 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol is sourced from PubChem (CID 18423435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).