[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C21H23F5N4O — CID 118483338

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCCN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H23F5N4O/c1-2-29-8-7-16-14(11-29)19(28-27-16)20(31)30-9-5-12(6-10-30)13-3-4-15(22)18(23)17(13)21(24,25)26/h3-4,12H,2,5-11H2,1H3,(H,27,28)
InChIKeyYTTASUWVZYIHOL-UHFFFAOYSA-N
MW442.43 g/mol
LogP4.10
Rot. Bonds3

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 118483338) has the molecular formula C21H23F5N4O and a molecular weight of 442.43 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
PubChem CID118483338
Molecular FormulaC21H23F5N4O
Molecular Weight442.43 g/mol
Exact Mass442.18
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCCN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H23F5N4O/c1-2-29-8-7-16-14(11-29)19(28-27-16)20(31)30-9-5-12(6-10-30)13-3-4-15(22)18(23)17(13)21(24,25)26/h3-4,12H,2,5-11H2,1H3,(H,27,28)
InChIKeyYTTASUWVZYIHOL-UHFFFAOYSA-N
XLogP4.10
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 118483338) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CCN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.
What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is YTTASUWVZYIHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O/c1-2-29-8-7-16-14(11-29)19(28-27-16)20(31)30-9-5-12(6-10-30)13-3-4-15(22)18(23)17(13)21(24,25)26/h3-4,12H,2,5-11H2,1H3,(H,27,28).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 442.43 g/mol, XLogP of 4.10, 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-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 118483338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).