1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C14H18F4N4O3 — CID 118761845

IUPAC1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C14H18F4N4O3/c15-12(16)14(17,18)8-25-7-11(24)22-5-2-9(10(23)6-22)21-13-19-3-1-4-20-13/h1,3-4,9-10,12,23H,2,5-8H2,(H,19,20,21)/t9-,10-/m1/s1
InChIKeyBRBCUKKIQFHRDY-NXEZZACHSA-N
MW366.32 g/mol
LogP0.77
Rot. Bonds7

About 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 118761845) has the molecular formula C14H18F4N4O3 and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID118761845
Molecular FormulaC14H18F4N4O3
Molecular Weight366.32 g/mol
Exact Mass366.13
IUPAC Name1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C14H18F4N4O3/c15-12(16)14(17,18)8-25-7-11(24)22-5-2-9(10(23)6-22)21-13-19-3-1-4-20-13/h1,3-4,9-10,12,23H,2,5-8H2,(H,19,20,21)/t9-,10-/m1/s1
InChIKeyBRBCUKKIQFHRDY-NXEZZACHSA-N
XLogP0.77
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 118761845) is 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is O=C(COCC(F)(F)C(F)F)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is BRBCUKKIQFHRDY-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18F4N4O3/c15-12(16)14(17,18)8-25-7-11(24)22-5-2-9(10(23)6-22)21-13-19-3-1-4-20-13/h1,3-4,9-10,12,23H,2,5-8H2,(H,19,20,21)/t9-,10-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 366.32 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 118761845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).