[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone

C18H17F5N4O — CID 118483353

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CNC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C18H17F5N4O/c19-12-2-1-10(14(15(12)20)18(21,22)23)9-3-5-27(6-4-9)17(28)16-11-7-24-8-13(11)25-26-16/h1-2,9,24H,3-8H2,(H,25,26)
InChIKeyRPHMYDAWGOVIJU-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.33
Rot. Bonds2

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone (PubChem CID 118483353) has the molecular formula C18H17F5N4O and a molecular weight of 400.35 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone
PubChem CID118483353
Molecular FormulaC18H17F5N4O
Molecular Weight400.35 g/mol
Exact Mass400.13
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CNC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C18H17F5N4O/c19-12-2-1-10(14(15(12)20)18(21,22)23)9-3-5-27(6-4-9)17(28)16-11-7-24-8-13(11)25-26-16/h1-2,9,24H,3-8H2,(H,25,26)
InChIKeyRPHMYDAWGOVIJU-UHFFFAOYSA-N
XLogP3.33
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone (CID 118483353) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CNC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.
What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone?
The InChIKey is RPHMYDAWGOVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O/c19-12-2-1-10(14(15(12)20)18(21,22)23)9-3-5-27(6-4-9)17(28)16-11-7-24-8-13(11)25-26-16/h1-2,9,24H,3-8H2,(H,25,26).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 400.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 118483353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).