(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C30H32Cl2N2O2S — CID 20694433

IUPAC(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(O)(C/C=C/c3ccccc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C30H32Cl2N2O2S/c31-27-9-8-23(17-28(27)32)29(35)34-19-25(26(20-34)24-10-16-37-21-24)18-33-14-12-30(36,13-15-33)11-4-7-22-5-2-1-3-6-22/h1-10,16-17,21,25-26,36H,11-15,18-20H2/b7-4+
InChIKeyWRLJIJDTAUTCAP-QPJJXVBHSA-N
MW555.57 g/mol
LogP6.84
Rot. Bonds7

About (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 20694433) has the molecular formula C30H32Cl2N2O2S and a molecular weight of 555.57 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID20694433
Molecular FormulaC30H32Cl2N2O2S
Molecular Weight555.57 g/mol
Exact Mass554.16
IUPAC Name(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(O)(C/C=C/c3ccccc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C30H32Cl2N2O2S/c31-27-9-8-23(17-28(27)32)29(35)34-19-25(26(20-34)24-10-16-37-21-24)18-33-14-12-30(36,13-15-33)11-4-7-22-5-2-1-3-6-22/h1-10,16-17,21,25-26,36H,11-15,18-20H2/b7-4+
InChIKeyWRLJIJDTAUTCAP-QPJJXVBHSA-N
XLogP6.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694449
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70212697
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-[2-(tetrazol-1-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 70213060
actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694414
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
[3-[[4-hydroxy-4-[3-(2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 20694453
1-[[1-[(2,3-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(3-phenylpropyl)piperidin-4-ol
CID 20694329
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 147773860
4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 136583602
(2-chlorophenyl)-[(3R,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 92991583

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 20694433) is (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CC(CN2CCC(O)(C/C=C/c3ccccc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is WRLJIJDTAUTCAP-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H32Cl2N2O2S/c31-27-9-8-23(17-28(27)32)29(35)34-19-25(26(20-34)24-10-16-37-21-24)18-33-14-12-30(36,13-15-33)11-4-7-22-5-2-1-3-6-22/h1-10,16-17,21,25-26,36H,11-15,18-20H2/b7-4+.
What are the key properties of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 555.57 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[(E)-3-phenylprop-2-enyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 20694433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).