methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C20H19F5N4O3 — CID 118483538

IUPACmethyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H19F5N4O3/c1-32-19(31)29-8-12-14(9-29)26-27-17(12)18(30)28-6-4-10(5-7-28)11-2-3-13(21)16(22)15(11)20(23,24)25/h2-3,10H,4-9H2,1H3,(H,26,27)
InChIKeyCTUOVDKHQQRVDA-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.81
Rot. Bonds2

About methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 118483538) has the molecular formula C20H19F5N4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID118483538
Molecular FormulaC20H19F5N4O3
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Namemethyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H19F5N4O3/c1-32-19(31)29-8-12-14(9-29)26-27-17(12)18(30)28-6-4-10(5-7-28)11-2-3-13(21)16(22)15(11)20(23,24)25/h2-3,10H,4-9H2,1H3,(H,26,27)
InChIKeyCTUOVDKHQQRVDA-UHFFFAOYSA-N
XLogP3.81
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 118483538) is methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is COC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.
What is the InChIKey of methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is CTUOVDKHQQRVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O3/c1-32-19(31)29-8-12-14(9-29)26-27-17(12)18(30)28-6-4-10(5-7-28)11-2-3-13(21)16(22)15(11)20(23,24)25/h2-3,10H,4-9H2,1H3,(H,26,27).
What are the key properties of methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 458.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 118483538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).