2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone

C21H22F3NO3 — CID 19935881

IUPAC2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOC1(c2cccc(OCc3ccccc3)c2)CCN(C(=O)C(F)(F)F)C1C
InChIInChI=1S/C21H22F3NO3/c1-15-20(27-2,11-12-25(15)19(26)21(22,23)24)17-9-6-10-18(13-17)28-14-16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyZEYXDJRFJCGMOZ-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.29
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 19935881) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID19935881
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOC1(c2cccc(OCc3ccccc3)c2)CCN(C(=O)C(F)(F)F)C1C
InChIInChI=1S/C21H22F3NO3/c1-15-20(27-2,11-12-25(15)19(26)21(22,23)24)17-9-6-10-18(13-17)28-14-16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyZEYXDJRFJCGMOZ-UHFFFAOYSA-N
XLogP4.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one
CID 25017856
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
1-[(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7262558
1-[(4R)-4,5-dimethyl-4-(3-phenylmethoxyphenyl)-2-prop-2-enylpiperidin-1-yl]-2-phenylethane-1,2-dione
CID 70316415
cyclopropyl-[(2S)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7301681
4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
CID 69453939
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69142437
2-[(dimethylamino)methyl]-1-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)cyclohexan-1-ol
CID 18935039
[1-(3-phenylmethoxyphenyl)cyclopentyl]methanamine
CID 117451817

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 19935881) is 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone is COC1(c2cccc(OCc3ccccc3)c2)CCN(C(=O)C(F)(F)F)C1C.
What is the InChIKey of 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZEYXDJRFJCGMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-15-20(27-2,11-12-25(15)19(26)21(22,23)24)17-9-6-10-18(13-17)28-14-16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 393.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 19935881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).