1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

C26H24Cl2F3NO — CID 67131473

IUPAC1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H24Cl2F3NO/c1-17(33-21-10-8-20(9-11-21)26(29,30)31)22-15-32(14-18-5-3-2-4-6-18)16-23(22)19-7-12-24(27)25(28)13-19/h2-13,17,22-23H,14-16H2,1H3
InChIKeyHRYMNVACNRVJBT-UHFFFAOYSA-N
MW494.38 g/mol
LogP7.70
Rot. Bonds6

About 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine

1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (PubChem CID 67131473) has the molecular formula C26H24Cl2F3NO and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
PubChem CID67131473
Molecular FormulaC26H24Cl2F3NO
Molecular Weight494.38 g/mol
Exact Mass493.12
IUPAC Name1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H24Cl2F3NO/c1-17(33-21-10-8-20(9-11-21)26(29,30)31)22-15-32(14-18-5-3-2-4-6-18)16-23(22)19-7-12-24(27)25(28)13-19/h2-13,17,22-23H,14-16H2,1H3
InChIKeyHRYMNVACNRVJBT-UHFFFAOYSA-N
XLogP7.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[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
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254
[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
CID 67233832
4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile
CID 66999216
(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
N-[1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-phenylethyl]-4-(trifluoromethyl)aniline
CID 67532883
2-[(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethanamine
CID 68954239
(4S)-3-[(3S,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139780883
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide
CID 67131465
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine (CID 67131473) is 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is CC(Oc1ccc(C(F)(F)F)cc1)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is HRYMNVACNRVJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F3NO/c1-17(33-21-10-8-20(9-11-21)26(29,30)31)22-15-32(14-18-5-3-2-4-6-18)16-23(22)19-7-12-24(27)25(28)13-19/h2-13,17,22-23H,14-16H2,1H3.
What are the key properties of 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine?
1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine has a molecular weight of 494.38 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dichlorophenyl)-4-[1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 67131473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).