[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C22H25Cl3N4O4S — CID 67327519

IUPAC[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC(COc3ccc(Cl)cn3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C22H25Cl3N4O4S/c1-34(31,32)29-8-6-27(7-9-29)22(30)28-12-16(14-33-21-5-3-17(23)11-26-21)18(13-28)15-2-4-19(24)20(25)10-15/h2-5,10-11,16,18H,6-9,12-14H2,1H3
InChIKeyQQULQHJXFPTLBE-UHFFFAOYSA-N
MW547.89 g/mol
LogP3.83
Rot. Bonds5

About [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 67327519) has the molecular formula C22H25Cl3N4O4S and a molecular weight of 547.89 g/mol. Its IUPAC name is [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID67327519
Molecular FormulaC22H25Cl3N4O4S
Molecular Weight547.89 g/mol
Exact Mass546.07
IUPAC Name[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC(COc3ccc(Cl)cn3)C(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C22H25Cl3N4O4S/c1-34(31,32)29-8-6-27(7-9-29)22(30)28-12-16(14-33-21-5-3-17(23)11-26-21)18(13-28)15-2-4-19(24)20(25)10-15/h2-5,10-11,16,18H,6-9,12-14H2,1H3
InChIKeyQQULQHJXFPTLBE-UHFFFAOYSA-N
XLogP3.83
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.89
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438178
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438136
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68564770
3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 87499459
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849
(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
CID 69081894
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
tert-butyl N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67026416
[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 163598443

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 67327519) is [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)N2CC(COc3ccc(Cl)cn3)C(c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is QQULQHJXFPTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N4O4S/c1-34(31,32)29-8-6-27(7-9-29)22(30)28-12-16(14-33-21-5-3-17(23)11-26-21)18(13-28)15-2-4-19(24)20(25)10-15/h2-5,10-11,16,18H,6-9,12-14H2,1H3.
What are the key properties of [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 547.89 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 67327519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).