[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C25H22F4N4O2 — CID 84973028

IUPAC[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1
InChIInChI=1S/C25H22F4N4O2/c26-24(27)25(28,29)35-20-9-5-4-8-18(20)23(34)32-13-11-17-14-33(19(17)15-32)21-10-12-30-22(31-21)16-6-2-1-3-7-16/h1-10,12,17,19,24H,11,13-15H2/t17-,19-/m0/s1
InChIKeyDSJBLNQBTFEBSJ-HKUYNNGSSA-N
MW486.47 g/mol
LogP4.73
Rot. Bonds6

About [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 84973028) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID84973028
Molecular FormulaC25H22F4N4O2
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1
InChIInChI=1S/C25H22F4N4O2/c26-24(27)25(28,29)35-20-9-5-4-8-18(20)23(34)32-13-11-17-14-33(19(17)15-32)21-10-12-30-22(31-21)16-6-2-1-3-7-16/h1-10,12,17,19,24H,11,13-15H2/t17-,19-/m0/s1
InChIKeyDSJBLNQBTFEBSJ-HKUYNNGSSA-N
XLogP4.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 84973028) is [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1.
What is the InChIKey of [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is DSJBLNQBTFEBSJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c26-24(27)25(28,29)35-20-9-5-4-8-18(20)23(34)32-13-11-17-14-33(19(17)15-32)21-10-12-30-22(31-21)16-6-2-1-3-7-16/h1-10,12,17,19,24H,11,13-15H2/t17-,19-/m0/s1.
What are the key properties of [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 486.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 84973028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).