oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

C16H19F3N2O3 — CID 100738263

IUPACoxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)12-1-5-20-14(9-12)24-13-2-6-21(10-13)15(22)11-3-7-23-8-4-11/h1,5,9,11,13H,2-4,6-8,10H2/t13-/m0/s1
InChIKeyCNYJRONAUPVBMI-ZDUSSCGKSA-N
MW344.33 g/mol
LogP2.51
Rot. Bonds3

About oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone

oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 100738263) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
PubChem CID100738263
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nameoxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)12-1-5-20-14(9-12)24-13-2-6-21(10-13)15(22)11-3-7-23-8-4-11/h1,5,9,11,13H,2-4,6-8,10H2/t13-/m0/s1
InChIKeyCNYJRONAUPVBMI-ZDUSSCGKSA-N
XLogP2.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone (CID 100738263) is oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is O=C(C1CCOCC1)N1CC[C@H](Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
The InChIKey is CNYJRONAUPVBMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)12-1-5-20-14(9-12)24-13-2-6-21(10-13)15(22)11-3-7-23-8-4-11/h1,5,9,11,13H,2-4,6-8,10H2/t13-/m0/s1.
What are the key properties of oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone?
oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 344.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100738263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).