1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

C26H29Cl2F3N2O3 — CID 162556354

IUPAC1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCC(Oc1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)CN2CCC(O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H29Cl2F3N2O3/c1-16(36-20-5-3-18(4-6-20)26(29,30)31)21-13-33(25(35)15-32-10-8-19(34)9-11-32)14-22(21)17-2-7-23(27)24(28)12-17/h2-7,12,16,19,21-22,34H,8-11,13-15H2,1H3/t16?,21-,22-/m0/s1
InChIKeyKSFUTPFARNZGHZ-LALCZMHNSA-N
MW545.43 g/mol
LogP5.48
Rot. Bonds6

About 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 162556354) has the molecular formula C26H29Cl2F3N2O3 and a molecular weight of 545.43 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID162556354
Molecular FormulaC26H29Cl2F3N2O3
Molecular Weight545.43 g/mol
Exact Mass544.15
IUPAC Name1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCC(Oc1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)CN2CCC(O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H29Cl2F3N2O3/c1-16(36-20-5-3-18(4-6-20)26(29,30)31)21-13-33(25(35)15-32-10-8-19(34)9-11-32)14-22(21)17-2-7-23(27)24(28)12-17/h2-7,12,16,19,21-22,34H,8-11,13-15H2,1H3/t16?,21-,22-/m0/s1
InChIKeyKSFUTPFARNZGHZ-LALCZMHNSA-N
XLogP5.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]ethanone
CID 67328503
N-[1-[3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carbonyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 67327283
1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 67131473
(6-chloro-3-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
CID 76609440
(2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
CID 76609422
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 163598443
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
1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 154461099
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
(6-amino-3-pyridinyl)-[(4R)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]methanone
CID 143759060
[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 67131512

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (CID 162556354) is 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is CC(Oc1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)CN2CCC(O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is KSFUTPFARNZGHZ-LALCZMHNSA-N. The full InChI is InChI=1S/C26H29Cl2F3N2O3/c1-16(36-20-5-3-18(4-6-20)26(29,30)31)21-13-33(25(35)15-32-10-8-19(34)9-11-32)14-22(21)17-2-7-23(27)24(28)12-17/h2-7,12,16,19,21-22,34H,8-11,13-15H2,1H3/t16?,21-,22-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 545.43 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 162556354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).