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

C21H20F8N4O — CID 118483377

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CCC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C21H20F8N4O/c22-14-2-1-12(16(17(14)23)21(27,28)29)11-3-6-33(7-4-11)19(34)18-13-9-32(8-5-20(24,25)26)10-15(13)30-31-18/h1-2,11H,3-10H2,(H,30,31)
InChIKeyWCFKZDUVRSHWNK-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.99
Rot. Bonds4

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118483377) has the molecular formula C21H20F8N4O and a molecular weight of 496.40 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
PubChem CID118483377
Molecular FormulaC21H20F8N4O
Molecular Weight496.40 g/mol
Exact Mass496.15
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CCC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C21H20F8N4O/c22-14-2-1-12(16(17(14)23)21(27,28)29)11-3-6-33(7-4-11)19(34)18-13-9-32(8-5-20(24,25)26)10-15(13)30-31-18/h1-2,11H,3-10H2,(H,30,31)
InChIKeyWCFKZDUVRSHWNK-UHFFFAOYSA-N
XLogP4.99
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (CID 118483377) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is O=C(c1n[nH]c2c1CN(CCC(F)(F)F)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-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is WCFKZDUVRSHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F8N4O/c22-14-2-1-12(16(17(14)23)21(27,28)29)11-3-6-33(7-4-11)19(34)18-13-9-32(8-5-20(24,25)26)10-15(13)30-31-18/h1-2,11H,3-10H2,(H,30,31).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 496.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 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]-[5-(3,3,3-trifluoropropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118483377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).