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

C20H18F8N4O — CID 118483462

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C20H18F8N4O/c21-13-2-1-11(15(16(13)22)20(26,27)28)10-3-5-32(6-4-10)18(33)17-12-7-31(9-19(23,24)25)8-14(12)29-30-17/h1-2,10H,3-9H2,(H,29,30)
InChIKeyNRFZKVVDOMMYNN-UHFFFAOYSA-N
MW482.38 g/mol
LogP4.60
Rot. Bonds3

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118483462) has the molecular formula C20H18F8N4O and a molecular weight of 482.38 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
PubChem CID118483462
Molecular FormulaC20H18F8N4O
Molecular Weight482.38 g/mol
Exact Mass482.14
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CC(F)(F)F)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C20H18F8N4O/c21-13-2-1-11(15(16(13)22)20(26,27)28)10-3-5-32(6-4-10)18(33)17-12-7-31(9-19(23,24)25)8-14(12)29-30-17/h1-2,10H,3-9H2,(H,29,30)
InChIKeyNRFZKVVDOMMYNN-UHFFFAOYSA-N
XLogP4.60
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (CID 118483462) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is O=C(c1n[nH]c2c1CN(CC(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-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is NRFZKVVDOMMYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8N4O/c21-13-2-1-11(15(16(13)22)20(26,27)28)10-3-5-32(6-4-10)18(33)17-12-7-31(9-19(23,24)25)8-14(12)29-30-17/h1-2,10H,3-9H2,(H,29,30).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 482.38 g/mol, XLogP of 4.60, 3 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-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118483462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).