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

C27H38Cl2N2OS — CID 10207684

IUPAC1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
SMILESCCOC(C)(C)CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1
InChIInChI=1S/C27H38Cl2N2OS/c1-4-32-27(2,3)14-20-7-10-30(11-8-20)16-23-17-31(18-25(23)22-9-12-33-19-22)15-21-5-6-24(28)13-26(21)29/h5-6,9,12-13,19-20,23,25H,4,7-8,10-11,14-18H2,1-3H3/t23-,25+/m0/s1
InChIKeyBAMVNGVQBQOROI-UKILVPOCSA-N
MW509.59 g/mol
LogP7.19
Rot. Bonds9

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

1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine (PubChem CID 10207684) has the molecular formula C27H38Cl2N2OS and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine.

Molecular Properties

Compound Name1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
PubChem CID10207684
Molecular FormulaC27H38Cl2N2OS
Molecular Weight509.59 g/mol
Exact Mass508.21
IUPAC Name1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
SMILESCCOC(C)(C)CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1
InChIInChI=1S/C27H38Cl2N2OS/c1-4-32-27(2,3)14-20-7-10-30(11-8-20)16-23-17-31(18-25(23)22-9-12-33-19-22)15-21-5-6-24(28)13-26(21)29/h5-6,9,12-13,19-20,23,25H,4,7-8,10-11,14-18H2,1-3H3/t23-,25+/m0/s1
InChIKeyBAMVNGVQBQOROI-UKILVPOCSA-N
XLogP7.19
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine?
The IUPAC name of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine (CID 10207684) is 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine.
What is the SMILES notation for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine?
The canonical SMILES for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine is CCOC(C)(C)CC1CCN(C[C@H]2CN(Cc3ccc(Cl)cc3Cl)C[C@@H]2c2ccsc2)CC1.
What is the InChIKey of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine?
The InChIKey is BAMVNGVQBQOROI-UKILVPOCSA-N. The full InChI is InChI=1S/C27H38Cl2N2OS/c1-4-32-27(2,3)14-20-7-10-30(11-8-20)16-23-17-31(18-25(23)22-9-12-33-19-22)15-21-5-6-24(28)13-26(21)29/h5-6,9,12-13,19-20,23,25H,4,7-8,10-11,14-18H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine?
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine has a molecular weight of 509.59 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine is sourced from PubChem (CID 10207684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).