[7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone

C26H23F3N4O5 — CID 171680132

IUPAC[7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc(-c2cccc(C(=O)N3CC4CN(C(=O)c5ccc(OC(F)(F)F)cc5)CC(C3)O4)c2)ncn1
InChIInChI=1S/C26H23F3N4O5/c1-36-23-10-22(30-15-31-23)17-3-2-4-18(9-17)25(35)33-13-20-11-32(12-21(14-33)37-20)24(34)16-5-7-19(8-6-16)38-26(27,28)29/h2-10,15,20-21H,11-14H2,1H3
InChIKeyDBYCITFXWFDENK-UHFFFAOYSA-N
MW528.49 g/mol
LogP3.42
Rot. Bonds5

About [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone

[7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 171680132) has the molecular formula C26H23F3N4O5 and a molecular weight of 528.49 g/mol. Its IUPAC name is [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID171680132
Molecular FormulaC26H23F3N4O5
Molecular Weight528.49 g/mol
Exact Mass528.16
IUPAC Name[7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc(-c2cccc(C(=O)N3CC4CN(C(=O)c5ccc(OC(F)(F)F)cc5)CC(C3)O4)c2)ncn1
InChIInChI=1S/C26H23F3N4O5/c1-36-23-10-22(30-15-31-23)17-3-2-4-18(9-17)25(35)33-13-20-11-32(12-21(14-33)37-20)24(34)16-5-7-19(8-6-16)38-26(27,28)29/h2-10,15,20-21H,11-14H2,1H3
InChIKeyDBYCITFXWFDENK-UHFFFAOYSA-N
XLogP3.42
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

(3-hydroxyazetidin-1-yl)-[3-(6-methoxy-2-pyridinyl)phenyl]methanone
CID 118772155
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(6-methoxypyrimidin-4-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 102949952
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141
(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 59983022
[4-(6-methoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466772
[4-(6-methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 155766429
[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251486
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
[4-(7-methoxyquinolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473480

Frequently Asked Questions

What is the IUPAC name of [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 171680132) is [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone is COc1cc(-c2cccc(C(=O)N3CC4CN(C(=O)c5ccc(OC(F)(F)F)cc5)CC(C3)O4)c2)ncn1.
What is the InChIKey of [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is DBYCITFXWFDENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c1-36-23-10-22(30-15-31-23)17-3-2-4-18(9-17)25(35)33-13-20-11-32(12-21(14-33)37-20)24(34)16-5-7-19(8-6-16)38-26(27,28)29/h2-10,15,20-21H,11-14H2,1H3.
What are the key properties of [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 528.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(6-methoxypyrimidin-4-yl)benzoyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 171680132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).