[1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate

C33H33F6NO4 — CID 76765466

IUPAC[1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOc1ccc(C(OC(=O)Cc2ccc(C(F)(F)F)cc2)C(CC(=O)Cc2ccc(C(F)(F)F)cc2)CN2CCCC2)cc1
InChIInChI=1S/C33H33F6NO4/c1-43-29-14-8-24(9-15-29)31(44-30(42)19-23-6-12-27(13-7-23)33(37,38)39)25(21-40-16-2-3-17-40)20-28(41)18-22-4-10-26(11-5-22)32(34,35)36/h4-15,25,31H,2-3,16-21H2,1H3
InChIKeyYFGQNRILDPIGFU-UHFFFAOYSA-N
MW621.62 g/mol
LogP7.47
Rot. Bonds12

About [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate

[1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 76765466) has the molecular formula C33H33F6NO4 and a molecular weight of 621.62 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID76765466
Molecular FormulaC33H33F6NO4
Molecular Weight621.62 g/mol
Exact Mass621.23
IUPAC Name[1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOc1ccc(C(OC(=O)Cc2ccc(C(F)(F)F)cc2)C(CC(=O)Cc2ccc(C(F)(F)F)cc2)CN2CCCC2)cc1
InChIInChI=1S/C33H33F6NO4/c1-43-29-14-8-24(9-15-29)31(44-30(42)19-23-6-12-27(13-7-23)33(37,38)39)25(21-40-16-2-3-17-40)20-28(41)18-22-4-10-26(11-5-22)32(34,35)36/h4-15,25,31H,2-3,16-21H2,1H3
InChIKeyYFGQNRILDPIGFU-UHFFFAOYSA-N
XLogP7.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

hydron;1-pyrrolidin-1-ylpropan-2-yl 2-(4-methoxyphenyl)acetate;chloride
CID 646573
(1R,2R)-2-[[1-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 130369491
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate
CID 7411313
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
2-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 78771326
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 95613238
N-[1-(4-methoxyphenyl)cyclopentyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52845959
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
1-pyrrolidin-1-ylpropan-2-yl 2-(4-methoxyphenoxy)acetate
CID 3781390

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate (CID 76765466) is [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate is COc1ccc(C(OC(=O)Cc2ccc(C(F)(F)F)cc2)C(CC(=O)Cc2ccc(C(F)(F)F)cc2)CN2CCCC2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is YFGQNRILDPIGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6NO4/c1-43-29-14-8-24(9-15-29)31(44-30(42)19-23-6-12-27(13-7-23)33(37,38)39)25(21-40-16-2-3-17-40)20-28(41)18-22-4-10-26(11-5-22)32(34,35)36/h4-15,25,31H,2-3,16-21H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate?
[1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 621.62 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-4-oxo-2-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]pentyl] 2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 76765466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).