[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

C20H19F4NO2 — CID 94840195

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4NO2/c1-27-18-7-3-2-5-13(18)11-15-6-4-10-25(15)19(26)14-8-9-17(21)16(12-14)20(22,23)24/h2-3,5,7-9,12,15H,4,6,10-11H2,1H3/t15-/m0/s1
InChIKeyIKIGXECOJGUXQF-HNNXBMFYSA-N
MW381.37 g/mol
LogP4.70
Rot. Bonds4

About [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 94840195) has the molecular formula C20H19F4NO2 and a molecular weight of 381.37 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID94840195
Molecular FormulaC20H19F4NO2
Molecular Weight381.37 g/mol
Exact Mass381.14
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C[C@@H]1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4NO2/c1-27-18-7-3-2-5-13(18)11-15-6-4-10-25(15)19(26)14-8-9-17(21)16(12-14)20(22,23)24/h2-3,5,7-9,12,15H,4,6,10-11H2,1H3/t15-/m0/s1
InChIKeyIKIGXECOJGUXQF-HNNXBMFYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 94816958
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182996
2-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055471
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 51100049
[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 136579748
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 97000881
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
5-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
CID 60574977

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (CID 94840195) is [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is COc1ccccc1C[C@@H]1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is IKIGXECOJGUXQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19F4NO2/c1-27-18-7-3-2-5-13(18)11-15-6-4-10-25(15)19(26)14-8-9-17(21)16(12-14)20(22,23)24/h2-3,5,7-9,12,15H,4,6,10-11H2,1H3/t15-/m0/s1.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 381.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 94840195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).