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

C23H25F5N4O2 — CID 118483406

IUPAC1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H25F5N4O2/c1-12(2)9-18(33)32-10-15-17(11-32)29-30-21(15)22(34)31-7-5-13(6-8-31)14-3-4-16(24)20(25)19(14)23(26,27)28/h3-4,12-13H,5-11H2,1-2H3,(H,29,30)
InChIKeyVUOHHRCTQZELNM-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.61
Rot. Bonds4

About 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-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]-3-methylbutan-1-one (PubChem CID 118483406) has the molecular formula C23H25F5N4O2 and a molecular weight of 484.47 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]-3-methylbutan-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]-3-methylbutan-1-one
PubChem CID118483406
Molecular FormulaC23H25F5N4O2
Molecular Weight484.47 g/mol
Exact Mass484.19
IUPAC Name1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H25F5N4O2/c1-12(2)9-18(33)32-10-15-17(11-32)29-30-21(15)22(34)31-7-5-13(6-8-31)14-3-4-16(24)20(25)19(14)23(26,27)28/h3-4,12-13H,5-11H2,1-2H3,(H,29,30)
InChIKeyVUOHHRCTQZELNM-UHFFFAOYSA-N
XLogP4.61
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-3-methylbutan-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]-3-methylbutan-1-one (CID 118483406) is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-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]-3-methylbutan-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]-3-methylbutan-1-one is CC(C)CC(=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]-3-methylbutan-1-one?
The InChIKey is VUOHHRCTQZELNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O2/c1-12(2)9-18(33)32-10-15-17(11-32)29-30-21(15)22(34)31-7-5-13(6-8-31)14-3-4-16(24)20(25)19(14)23(26,27)28/h3-4,12-13H,5-11H2,1-2H3,(H,29,30).
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]-3-methylbutan-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]-3-methylbutan-1-one has a molecular weight of 484.47 g/mol, XLogP of 4.61, 4 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]-3-methylbutan-1-one is sourced from PubChem (CID 118483406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).