(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone

C20H26F3N3O2 — CID 58243375

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone
SMILESO=C(C1CC(Oc2ccc(C(F)(F)F)cn2)C1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)15-5-6-18(24-13-15)28-17-11-14(12-17)19(27)26-8-2-7-25(9-10-26)16-3-1-4-16/h5-6,13-14,16-17H,1-4,7-12H2
InChIKeyCHROGSURWAKJLU-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.34
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone (PubChem CID 58243375) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone
PubChem CID58243375
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone
SMILESO=C(C1CC(Oc2ccc(C(F)(F)F)cn2)C1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)15-5-6-18(24-13-15)28-17-11-14(12-17)19(27)26-8-2-7-25(9-10-26)16-3-1-4-16/h5-6,13-14,16-17H,1-4,7-12H2
InChIKeyCHROGSURWAKJLU-UHFFFAOYSA-N
XLogP3.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone (CID 58243375) is (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone is O=C(C1CC(Oc2ccc(C(F)(F)F)cn2)C1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone?
The InChIKey is CHROGSURWAKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c21-20(22,23)15-5-6-18(24-13-15)28-17-11-14(12-17)19(27)26-8-2-7-25(9-10-26)16-3-1-4-16/h5-6,13-14,16-17H,1-4,7-12H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone has a molecular weight of 397.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methanone is sourced from PubChem (CID 58243375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).