[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone

C16H15F7N4O2 — CID 58168748

IUPAC[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C16H15F7N4O2/c17-14(18)5-27(6-15(14,19)20)12(28)8-4-24-13(26-11(8)16(21,22)23)25-9-3-7-1-2-10(9)29-7/h4,7,9-10H,1-3,5-6H2,(H,24,25,26)/t7-,9+,10+/m0/s1
InChIKeyKLWFHEVTJXLDAA-FXBDTBDDSA-N
MW428.31 g/mol
LogP2.95
Rot. Bonds3

About [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone

[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone (PubChem CID 58168748) has the molecular formula C16H15F7N4O2 and a molecular weight of 428.31 g/mol. Its IUPAC name is [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
PubChem CID58168748
Molecular FormulaC16H15F7N4O2
Molecular Weight428.31 g/mol
Exact Mass428.11
IUPAC Name[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C16H15F7N4O2/c17-14(18)5-27(6-15(14,19)20)12(28)8-4-24-13(26-11(8)16(21,22)23)25-9-3-7-1-2-10(9)29-7/h4,7,9-10H,1-3,5-6H2,(H,24,25,26)/t7-,9+,10+/m0/s1
InChIKeyKLWFHEVTJXLDAA-FXBDTBDDSA-N
XLogP2.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The IUPAC name of [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone (CID 58168748) is [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone is O=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The InChIKey is KLWFHEVTJXLDAA-FXBDTBDDSA-N. The full InChI is InChI=1S/C16H15F7N4O2/c17-14(18)5-27(6-15(14,19)20)12(28)8-4-24-13(26-11(8)16(21,22)23)25-9-3-7-1-2-10(9)29-7/h4,7,9-10H,1-3,5-6H2,(H,24,25,26)/t7-,9+,10+/m0/s1.
What are the key properties of [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone has a molecular weight of 428.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 58168748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).