oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone

C17H21F3N2O4 — CID 75411569

IUPACoxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CCOCC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H21F3N2O4/c18-17(19,20)13-1-2-15(21-9-13)26-14-10-22(5-8-25-11-14)16(23)12-3-6-24-7-4-12/h1-2,9,12,14H,3-8,10-11H2/t14-/m1/s1
InChIKeyKCUKBBOZKXUMLR-CQSZACIVSA-N
MW374.36 g/mol
LogP2.13
Rot. Bonds3

About oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone

oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone (PubChem CID 75411569) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
PubChem CID75411569
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Nameoxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CCOCC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H21F3N2O4/c18-17(19,20)13-1-2-15(21-9-13)26-14-10-22(5-8-25-11-14)16(23)12-3-6-24-7-4-12/h1-2,9,12,14H,3-8,10-11H2/t14-/m1/s1
InChIKeyKCUKBBOZKXUMLR-CQSZACIVSA-N
XLogP2.13
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone (CID 75411569) is oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone is O=C(C1CCOCC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
The InChIKey is KCUKBBOZKXUMLR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c18-17(19,20)13-1-2-15(21-9-13)26-14-10-22(5-8-25-11-14)16(23)12-3-6-24-7-4-12/h1-2,9,12,14H,3-8,10-11H2/t14-/m1/s1.
What are the key properties of oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone?
oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone has a molecular weight of 374.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 75411569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).