1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol

C26H33Cl3N2O3 — CID 158602000

IUPAC1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol
SMILESC[C@@H](Oc1ccc(Cl)cc1)[C@@H]1CN(C(O)CN2CCC(CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H33Cl3N2O3/c1-17(34-21-5-3-20(27)4-6-21)22-13-31(14-23(22)19-2-7-24(28)25(29)12-19)26(33)15-30-10-8-18(16-32)9-11-30/h2-7,12,17-18,22-23,26,32-33H,8-11,13-16H2,1H3/t17-,22+,23+,26?/m1/s1
InChIKeyHVTBNQZHTOIKDN-TXVORKFQSA-N
MW527.92 g/mol
LogP5.15
Rot. Bonds8

About 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol

1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol (PubChem CID 158602000) has the molecular formula C26H33Cl3N2O3 and a molecular weight of 527.92 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol
PubChem CID158602000
Molecular FormulaC26H33Cl3N2O3
Molecular Weight527.92 g/mol
Exact Mass526.16
IUPAC Name1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol
SMILESC[C@@H](Oc1ccc(Cl)cc1)[C@@H]1CN(C(O)CN2CCC(CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H33Cl3N2O3/c1-17(34-21-5-3-20(27)4-6-21)22-13-31(14-23(22)19-2-7-24(28)25(29)12-19)26(33)15-30-10-8-18(16-32)9-11-30/h2-7,12,17-18,22-23,26,32-33H,8-11,13-16H2,1H3/t17-,22+,23+,26?/m1/s1
InChIKeyHVTBNQZHTOIKDN-TXVORKFQSA-N
XLogP5.15
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.92
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
CID 162556354
1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 67131473
1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
CID 67328503
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 163598443
1-[(2R)-2-(4-chlorophenoxy)propyl]piperazine
CID 96925921
[4-(3,4-dichlorophenyl)-1-methylpiperidin-3-yl]methanol
CID 10401105
N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 67327283
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742
[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]methanol
CID 47524579

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol?
The IUPAC name of 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol (CID 158602000) is 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol.
What is the SMILES notation for 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol?
The canonical SMILES for 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol is C[C@@H](Oc1ccc(Cl)cc1)[C@@H]1CN(C(O)CN2CCC(CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol?
The InChIKey is HVTBNQZHTOIKDN-TXVORKFQSA-N. The full InChI is InChI=1S/C26H33Cl3N2O3/c1-17(34-21-5-3-20(27)4-6-21)22-13-31(14-23(22)19-2-7-24(28)25(29)12-19)26(33)15-30-10-8-18(16-32)9-11-30/h2-7,12,17-18,22-23,26,32-33H,8-11,13-16H2,1H3/t17-,22+,23+,26?/m1/s1.
What are the key properties of 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol?
1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol has a molecular weight of 527.92 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanol is sourced from PubChem (CID 158602000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).