1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one

C21H21F5N4O2 — CID 118483315

IUPAC1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
SMILESCCC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H21F5N4O2/c1-2-16(31)30-9-13-15(10-30)27-28-19(13)20(32)29-7-5-11(6-8-29)12-3-4-14(22)18(23)17(12)21(24,25)26/h3-4,11H,2,5-10H2,1H3,(H,27,28)
InChIKeyDKKZZDVJQMFYCP-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.98
Rot. Bonds3

About 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one (PubChem CID 118483315) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
PubChem CID118483315
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
SMILESCCC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H21F5N4O2/c1-2-16(31)30-9-13-15(10-30)27-28-19(13)20(32)29-7-5-11(6-8-29)12-3-4-14(22)18(23)17(12)21(24,25)26/h3-4,11H,2,5-10H2,1H3,(H,27,28)
InChIKeyDKKZZDVJQMFYCP-UHFFFAOYSA-N
XLogP3.98
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
The IUPAC name of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one (CID 118483315) is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
The canonical SMILES for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one is CCC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.
What is the InChIKey of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
The InChIKey is DKKZZDVJQMFYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c1-2-16(31)30-9-13-15(10-30)27-28-19(13)20(32)29-7-5-11(6-8-29)12-3-4-14(22)18(23)17(12)21(24,25)26/h3-4,11H,2,5-10H2,1H3,(H,27,28).
What are the key properties of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one has a molecular weight of 456.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 118483315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).