N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide

C19H22F3N3O3 — CID 45224537

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1coc(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H22F3N3O3/c1-2-25-8-4-6-14(25)10-23-18(26)16-11-28-17(24-16)12-27-15-7-3-5-13(9-15)19(20,21)22/h3,5,7,9,11,14H,2,4,6,8,10,12H2,1H3,(H,23,26)
InChIKeyHBGMRJSFHWVKAE-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.49
Rot. Bonds7

About N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 45224537) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
PubChem CID45224537
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1coc(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H22F3N3O3/c1-2-25-8-4-6-14(25)10-23-18(26)16-11-28-17(24-16)12-27-15-7-3-5-13(9-15)19(20,21)22/h3,5,7,9,11,14H,2,4,6,8,10,12H2,1H3,(H,23,26)
InChIKeyHBGMRJSFHWVKAE-UHFFFAOYSA-N
XLogP3.49
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-oxan-2-yl]methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42154892
N-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 45171870
2-[(3-fluorophenoxy)methyl]-N-[[(2S)-1-methylpiperidin-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 26411631
N-prop-2-enyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42245332
[2-(2-hydroxyethyl)piperidin-1-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 45239467
N-(1,4-dioxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 56701361
(3-methoxypiperidin-1-yl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 45200891
N-[(3-methyl-4-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 42198397
N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide
CID 26390943
[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 56722009
5-[(3-acetylphenoxy)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 45250276
methyl 2-[methyl-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carbonyl]amino]acetate
CID 42393681

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide (CID 45224537) is N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide is CCN1CCCC1CNC(=O)c1coc(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HBGMRJSFHWVKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-2-25-8-4-6-14(25)10-23-18(26)16-11-28-17(24-16)12-27-15-7-3-5-13(9-15)19(20,21)22/h3,5,7,9,11,14H,2,4,6,8,10,12H2,1H3,(H,23,26).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 45224537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).