methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate

C25H26F7NO3 — CID 18404451

IUPACmethyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1CCC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C25H26F7NO3/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(33(2)13-22(34)35-3)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3
InChIKeyOHMCVQDUTFDMNY-UHFFFAOYSA-N
MW521.47 g/mol
LogP6.36
Rot. Bonds7

About methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate

methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate (PubChem CID 18404451) has the molecular formula C25H26F7NO3 and a molecular weight of 521.47 g/mol. Its IUPAC name is methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
PubChem CID18404451
Molecular FormulaC25H26F7NO3
Molecular Weight521.47 g/mol
Exact Mass521.18
IUPAC Namemethyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1CCC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C25H26F7NO3/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(33(2)13-22(34)35-3)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3
InChIKeyOHMCVQDUTFDMNY-UHFFFAOYSA-N
XLogP6.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
1-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 18922421
[(1S,2R,3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 42639485
1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
CID 22885687
ethyl (1R,2R,3S,6S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-6-(hydroxymethyl)cyclohexane-1-carboxylate
CID 86628112
(2R)-1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 22885662
(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(4-methoxy-4-oxobutyl)pyrrolidine-1-carboxylic acid
CID 87676121
2-[(4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanol
CID 11713337
(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
CID 91610817
1-[[2-(4-fluorophenyl)-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]cyclopentyl]methyl]piperidine-4-carboxylic acid
CID 10207757
(3S,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87650383

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate (CID 18404451) is methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate is COC(=O)CN(C)C1CCC(OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate?
The InChIKey is OHMCVQDUTFDMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7NO3/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(33(2)13-22(34)35-3)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3.
What are the key properties of methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate?
methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate has a molecular weight of 521.47 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate is sourced from PubChem (CID 18404451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).