[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone

C19H25F5N4O3 — CID 176759246

IUPAC[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone
SMILESCC1(O)CC[C@@H](C(=O)N2CCC(c3noc(C4CC(F)(F)C4)n3)(C(F)(F)F)CC2)NC1
InChIInChI=1S/C19H25F5N4O3/c1-16(30)3-2-12(25-10-16)14(29)28-6-4-17(5-7-28,19(22,23)24)15-26-13(31-27-15)11-8-18(20,21)9-11/h11-12,25,30H,2-10H2,1H3/t12-,16?/m0/s1
InChIKeyAFHMYFAUZLTONC-HKALDPMFSA-N
MW452.42 g/mol
LogP2.51
Rot. Bonds3

About [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone

[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone (PubChem CID 176759246) has the molecular formula C19H25F5N4O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone
PubChem CID176759246
Molecular FormulaC19H25F5N4O3
Molecular Weight452.42 g/mol
Exact Mass452.18
IUPAC Name[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone
SMILESCC1(O)CC[C@@H](C(=O)N2CCC(c3noc(C4CC(F)(F)C4)n3)(C(F)(F)F)CC2)NC1
InChIInChI=1S/C19H25F5N4O3/c1-16(30)3-2-12(25-10-16)14(29)28-6-4-17(5-7-28,19(22,23)24)15-26-13(31-27-15)11-8-18(20,21)9-11/h11-12,25,30H,2-10H2,1H3/t12-,16?/m0/s1
InChIKeyAFHMYFAUZLTONC-HKALDPMFSA-N
XLogP2.51
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone?
The IUPAC name of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone (CID 176759246) is [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone.
What is the SMILES notation for [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone?
The canonical SMILES for [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone is CC1(O)CC[C@@H](C(=O)N2CCC(c3noc(C4CC(F)(F)C4)n3)(C(F)(F)F)CC2)NC1.
What is the InChIKey of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone?
The InChIKey is AFHMYFAUZLTONC-HKALDPMFSA-N. The full InChI is InChI=1S/C19H25F5N4O3/c1-16(30)3-2-12(25-10-16)14(29)28-6-4-17(5-7-28,19(22,23)24)15-26-13(31-27-15)11-8-18(20,21)9-11/h11-12,25,30H,2-10H2,1H3/t12-,16?/m0/s1.
What are the key properties of [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone?
[4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone has a molecular weight of 452.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidin-1-yl]-[(2S)-5-hydroxy-5-methylpiperidin-2-yl]methanone is sourced from PubChem (CID 176759246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).