1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine

C28H40Cl2N2OS — CID 70116945

IUPAC1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
SMILESCO[C@@H](CC(C)C)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C28H40Cl2N2OS/c1-20(2)12-26(33-3)13-21-6-9-31(10-7-21)16-24-17-32(18-27(24)23-8-11-34-19-23)15-22-4-5-25(29)14-28(22)30/h4-5,8,11,14,19-21,24,26-27H,6-7,9-10,12-13,15-18H2,1-3H3/t24?,26-,27?/m0/s1
InChIKeyQHESHWXTGLOXOP-UYYAODIZSA-N
MW523.61 g/mol
LogP7.43
Rot. Bonds10

About 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine

1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine (PubChem CID 70116945) has the molecular formula C28H40Cl2N2OS and a molecular weight of 523.61 g/mol. Its IUPAC name is 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine.

Molecular Properties

Compound Name1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
PubChem CID70116945
Molecular FormulaC28H40Cl2N2OS
Molecular Weight523.61 g/mol
Exact Mass522.22
IUPAC Name1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
SMILESCO[C@@H](CC(C)C)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C28H40Cl2N2OS/c1-20(2)12-26(33-3)13-21-6-9-31(10-7-21)16-24-17-32(18-27(24)23-8-11-34-19-23)15-22-4-5-25(29)14-28(22)30/h4-5,8,11,14,19-21,24,26-27H,6-7,9-10,12-13,15-18H2,1-3H3/t24?,26-,27?/m0/s1
InChIKeyQHESHWXTGLOXOP-UYYAODIZSA-N
XLogP7.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-methoxypentyl)piperidine
CID 10118310
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine
CID 70118280
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
CID 20694284
1-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
CID 10118200
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364764
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
CID 70210983
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
CID 10207684
4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 20694277
(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
CID 70114666
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
1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694351
8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid
CID 154049999

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine?
The IUPAC name of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine (CID 70116945) is 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine.
What is the SMILES notation for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine?
The canonical SMILES for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine is CO[C@@H](CC(C)C)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1.
What is the InChIKey of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine?
The InChIKey is QHESHWXTGLOXOP-UYYAODIZSA-N. The full InChI is InChI=1S/C28H40Cl2N2OS/c1-20(2)12-26(33-3)13-21-6-9-31(10-7-21)16-24-17-32(18-27(24)23-8-11-34-19-23)15-22-4-5-25(29)14-28(22)30/h4-5,8,11,14,19-21,24,26-27H,6-7,9-10,12-13,15-18H2,1-3H3/t24?,26-,27?/m0/s1.
What are the key properties of 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine?
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine has a molecular weight of 523.61 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine is sourced from PubChem (CID 70116945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).