1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone

C28H34ClF3N2O6S — CID 69322548

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(COCC(=O)N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)C2)c(C)c1
InChIInChI=1S/C28H34ClF3N2O6S/c1-18-12-22(39-3)13-19(2)26(18)41(37,38)34-9-6-20(15-34)16-40-17-25(35)33-10-7-27(36,8-11-33)21-4-5-24(29)23(14-21)28(30,31)32/h4-5,12-14,20,36H,6-11,15-17H2,1-3H3
InChIKeyRHNOZJLNPCNWHU-UHFFFAOYSA-N
MW619.10 g/mol
LogP4.52
Rot. Bonds8

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone (PubChem CID 69322548) has the molecular formula C28H34ClF3N2O6S and a molecular weight of 619.10 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone
PubChem CID69322548
Molecular FormulaC28H34ClF3N2O6S
Molecular Weight619.10 g/mol
Exact Mass618.18
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(COCC(=O)N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)C2)c(C)c1
InChIInChI=1S/C28H34ClF3N2O6S/c1-18-12-22(39-3)13-19(2)26(18)41(37,38)34-9-6-20(15-34)16-40-17-25(35)33-10-7-27(36,8-11-33)21-4-5-24(29)23(14-21)28(30,31)32/h4-5,12-14,20,36H,6-11,15-17H2,1-3H3
InChIKeyRHNOZJLNPCNWHU-UHFFFAOYSA-N
XLogP4.52
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.10
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone with MolForge

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Related Compounds

1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24771854
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 162639555
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 4991432
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]ethanone
CID 69323895
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 68804697
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
CID 90667461
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
1-[4,4-bis(4-methoxyphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 53322618
1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-ol
CID 55130191
1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3841970
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23072101
1-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978472

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone (CID 69322548) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone is COc1cc(C)c(S(=O)(=O)N2CCC(COCC(=O)N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)C2)c(C)c1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone?
The InChIKey is RHNOZJLNPCNWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N2O6S/c1-18-12-22(39-3)13-19(2)26(18)41(37,38)34-9-6-20(15-34)16-40-17-25(35)33-10-7-27(36,8-11-33)21-4-5-24(29)23(14-21)28(30,31)32/h4-5,12-14,20,36H,6-11,15-17H2,1-3H3.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone has a molecular weight of 619.10 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]methoxy]ethanone is sourced from PubChem (CID 69322548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).