(2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone

C18H20F3N3O3 — CID 75367668

IUPAC(2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)n(C)n1
InChIInChI=1S/C18H20F3N3O3/c1-12-9-16(23(2)22-12)17(25)24-7-8-26-11-15(10-24)27-14-5-3-13(4-6-14)18(19,20)21/h3-6,9,15H,7-8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyLZWMYBVBSBHDLZ-OAHLLOKOSA-N
MW383.37 g/mol
LogP2.67
Rot. Bonds3

About (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone (PubChem CID 75367668) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
PubChem CID75367668
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)n(C)n1
InChIInChI=1S/C18H20F3N3O3/c1-12-9-16(23(2)22-12)17(25)24-7-8-26-11-15(10-24)27-14-5-3-13(4-6-14)18(19,20)21/h3-6,9,15H,7-8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyLZWMYBVBSBHDLZ-OAHLLOKOSA-N
XLogP2.67
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone (CID 75367668) is (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone is Cc1cc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The InChIKey is LZWMYBVBSBHDLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-12-9-16(23(2)22-12)17(25)24-7-8-26-11-15(10-24)27-14-5-3-13(4-6-14)18(19,20)21/h3-6,9,15H,7-8,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone has a molecular weight of 383.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 75367668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).