[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone

C25H22F4N4O2 — CID 118939394

IUPAC[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
SMILESCC[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-c1ncc(F)cn1
InChIInChI=1S/C25H22F4N4O2/c1-2-19-14-9-20(21(10-14)35-22-8-7-15(11-30-22)25(27,28)29)33(19)24(34)18-6-4-3-5-17(18)23-31-12-16(26)13-32-23/h3-8,11-14,19-21H,2,9-10H2,1H3/t14-,19-,20+,21-/m1/s1
InChIKeyWVMRVKFXMHNGQV-MSPZUWAUSA-N
MW486.47 g/mol
LogP5.16
Rot. Bonds5

About [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone

[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone (PubChem CID 118939394) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
PubChem CID118939394
Molecular FormulaC25H22F4N4O2
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
SMILESCC[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-c1ncc(F)cn1
InChIInChI=1S/C25H22F4N4O2/c1-2-19-14-9-20(21(10-14)35-22-8-7-15(11-30-22)25(27,28)29)33(19)24(34)18-6-4-3-5-17(18)23-31-12-16(26)13-32-23/h3-8,11-14,19-21H,2,9-10H2,1H3/t14-,19-,20+,21-/m1/s1
InChIKeyWVMRVKFXMHNGQV-MSPZUWAUSA-N
XLogP5.16
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?
The IUPAC name of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone (CID 118939394) is [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone is CC[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-c1ncc(F)cn1.
What is the InChIKey of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?
The InChIKey is WVMRVKFXMHNGQV-MSPZUWAUSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c1-2-19-14-9-20(21(10-14)35-22-8-7-15(11-30-22)25(27,28)29)33(19)24(34)18-6-4-3-5-17(18)23-31-12-16(26)13-32-23/h3-8,11-14,19-21H,2,9-10H2,1H3/t14-,19-,20+,21-/m1/s1.
What are the key properties of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?
[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone has a molecular weight of 486.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone is sourced from PubChem (CID 118939394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).