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

C21H21F5N4O2 — CID 118483312

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C1COC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C21H21F5N4O2/c22-15-2-1-13(17(18(15)23)21(24,25)26)11-3-5-29(6-4-11)20(31)19-14-7-30(12-9-32-10-12)8-16(14)27-28-19/h1-2,11-12H,3-10H2,(H,27,28)
InChIKeyHFILSHALEDINDT-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.44
Rot. Bonds3

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118483312) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
PubChem CID118483312
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C1COC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C21H21F5N4O2/c22-15-2-1-13(17(18(15)23)21(24,25)26)11-3-5-29(6-4-11)20(31)19-14-7-30(12-9-32-10-12)8-16(14)27-28-19/h1-2,11-12H,3-10H2,(H,27,28)
InChIKeyHFILSHALEDINDT-UHFFFAOYSA-N
XLogP3.44
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (CID 118483312) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is O=C(c1n[nH]c2c1CN(C1COC1)C2)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]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is HFILSHALEDINDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c22-15-2-1-13(17(18(15)23)21(24,25)26)11-3-5-29(6-4-11)20(31)19-14-7-30(12-9-32-10-12)8-16(14)27-28-19/h1-2,11-12H,3-10H2,(H,27,28).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 456.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(oxetan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118483312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).