[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

C16H16F3N3O5 — CID 176989419

IUPAC[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CC[C@H](CO)C1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-2-1-11(5-20-13)25-9-14-21-12(8-26-14)15(24)22-4-3-10(6-22)7-23/h1-2,5,8,10,23H,3-4,6-7,9H2/t10-/m0/s1
InChIKeyWXCWRUZWFJDOEW-JTQLQIEISA-N
MW387.31 g/mol
LogP2.00
Rot. Bonds6

About [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 176989419) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
PubChem CID176989419
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CC[C@H](CO)C1
InChIInChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-2-1-11(5-20-13)25-9-14-21-12(8-26-14)15(24)22-4-3-10(6-22)7-23/h1-2,5,8,10,23H,3-4,6-7,9H2/t10-/m0/s1
InChIKeyWXCWRUZWFJDOEW-JTQLQIEISA-N
XLogP2.00
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989676
3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989644
[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989714
methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989472
[2-[[6-(difluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 176989658
(3-fluoropyrrolidin-1-yl)-[2-[[4-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989638
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 25446692
(3-methoxypiperidin-1-yl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazol-4-yl]methanone
CID 45200891
[6-[(3R)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl] carbamate
CID 175372374
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
[2-(aminomethyl)-1,3-oxazol-4-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134708851
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 95214399

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (CID 176989419) is [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CC[C@H](CO)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is WXCWRUZWFJDOEW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F3N3O5/c17-16(18,19)27-13-2-1-11(5-20-13)25-9-14-21-12(8-26-14)15(24)22-4-3-10(6-22)7-23/h1-2,5,8,10,23H,3-4,6-7,9H2/t10-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 387.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 176989419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).