(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C31H36Cl2N2O3S — CID 70212697

IUPAC(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccccc1CCCC1(O)CCN(CC2CN(C(=O)c3ccc(Cl)c(Cl)c3)CC2c2ccsc2)CC1
InChIInChI=1S/C31H36Cl2N2O3S/c1-38-29-7-3-2-5-22(29)6-4-11-31(37)12-14-34(15-13-31)18-25-19-35(20-26(25)24-10-16-39-21-24)30(36)23-8-9-27(32)28(33)17-23/h2-3,5,7-10,16-17,21,25-26,37H,4,6,11-15,18-20H2,1H3
InChIKeyMQTTUFGHEGKKLD-UHFFFAOYSA-N
MW587.61 g/mol
LogP6.77
Rot. Bonds9

About (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 70212697) has the molecular formula C31H36Cl2N2O3S and a molecular weight of 587.61 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID70212697
Molecular FormulaC31H36Cl2N2O3S
Molecular Weight587.61 g/mol
Exact Mass586.18
IUPAC Name(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccccc1CCCC1(O)CCN(CC2CN(C(=O)c3ccc(Cl)c(Cl)c3)CC2c2ccsc2)CC1
InChIInChI=1S/C31H36Cl2N2O3S/c1-38-29-7-3-2-5-22(29)6-4-11-31(37)12-14-34(15-13-31)18-25-19-35(20-26(25)24-10-16-39-21-24)30(36)23-8-9-27(32)28(33)17-23/h2-3,5,7-10,16-17,21,25-26,37H,4,6,11-15,18-20H2,1H3
InChIKeyMQTTUFGHEGKKLD-UHFFFAOYSA-N
XLogP6.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(3,4-dichlorophenyl)-[3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694449
[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
actinium;(3,4-dichlorophenyl)-[3-[[4-(3-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694414
(4-chloro-3-methylphenyl)-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015563
(3-chloro-4-methylphenyl)-[(3R)-3-[[4-[3-(4-fluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone;thiophene
CID 142015291
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088
(3,4-dichlorophenyl)-[3-(3,4-difluorophenyl)-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70271177
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
[3-(3,4-dichlorophenyl)-4-(3-methylsulfonylpropyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18333304

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 70212697) is (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is COc1ccccc1CCCC1(O)CCN(CC2CN(C(=O)c3ccc(Cl)c(Cl)c3)CC2c2ccsc2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is MQTTUFGHEGKKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O3S/c1-38-29-7-3-2-5-22(29)6-4-11-31(37)12-14-34(15-13-31)18-25-19-35(20-26(25)24-10-16-39-21-24)30(36)23-8-9-27(32)28(33)17-23/h2-3,5,7-10,16-17,21,25-26,37H,4,6,11-15,18-20H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 587.61 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[3-[[4-hydroxy-4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 70212697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).