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

C29H33Cl2FN2OS — CID 20694287

IUPAC1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(C[C@H]3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H33Cl2FN2OS/c30-26-4-3-23(29(31)13-26)14-34-16-25(28(17-34)24-9-12-36-20-24)15-33-10-7-22(8-11-33)19-35-18-21-1-5-27(32)6-2-21/h1-6,9,12-13,20,22,25,28H,7-8,10-11,14-19H2/t25-,28+/m0/s1
InChIKeyZRXJOJVYIKLXBX-LBNVMWSVSA-N
MW547.57 g/mol
LogP7.34
Rot. Bonds9

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

1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (PubChem CID 20694287) has the molecular formula C29H33Cl2FN2OS and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.

Molecular Properties

Compound Name1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
PubChem CID20694287
Molecular FormulaC29H33Cl2FN2OS
Molecular Weight547.57 g/mol
Exact Mass546.17
IUPAC Name1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
SMILESFc1ccc(COCC2CCN(C[C@H]3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)cc1
InChIInChI=1S/C29H33Cl2FN2OS/c30-26-4-3-23(29(31)13-26)14-34-16-25(28(17-34)24-9-12-36-20-24)15-33-10-7-22(8-11-33)19-35-18-21-1-5-27(32)6-2-21/h1-6,9,12-13,20,22,25,28H,7-8,10-11,14-19H2/t25-,28+/m0/s1
InChIKeyZRXJOJVYIKLXBX-LBNVMWSVSA-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-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The IUPAC name of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine (CID 20694287) is 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine.
What is the SMILES notation for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The canonical SMILES for 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is Fc1ccc(COCC2CCN(C[C@H]3CN(Cc4ccc(Cl)cc4Cl)C[C@@H]3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
The InChIKey is ZRXJOJVYIKLXBX-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H33Cl2FN2OS/c30-26-4-3-23(29(31)13-26)14-34-16-25(28(17-34)24-9-12-36-20-24)15-33-10-7-22(8-11-33)19-35-18-21-1-5-27(32)6-2-21/h1-6,9,12-13,20,22,25,28H,7-8,10-11,14-19H2/t25-,28+/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine?
1-[[(3S,4S)-1-[(2,4-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-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine is sourced from PubChem (CID 20694287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).