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

C20H21F5N4O — CID 118483441

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
SMILESCN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C20H21F5N4O/c1-28-7-6-13-15(10-28)26-27-18(13)19(30)29-8-4-11(5-9-29)12-2-3-14(21)17(22)16(12)20(23,24)25/h2-3,11H,4-10H2,1H3,(H,26,27)
InChIKeyCHKZQKZXKVDNGY-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.71
Rot. Bonds2

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone (PubChem CID 118483441) has the molecular formula C20H21F5N4O and a molecular weight of 428.41 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
PubChem CID118483441
Molecular FormulaC20H21F5N4O
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
SMILESCN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C20H21F5N4O/c1-28-7-6-13-15(10-28)26-27-18(13)19(30)29-8-4-11(5-9-29)12-2-3-14(21)17(22)16(12)20(23,24)25/h2-3,11H,4-10H2,1H3,(H,26,27)
InChIKeyCHKZQKZXKVDNGY-UHFFFAOYSA-N
XLogP3.71
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.71
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]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone (CID 118483441) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone is CN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1.
What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?
The InChIKey is CHKZQKZXKVDNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O/c1-28-7-6-13-15(10-28)26-27-18(13)19(30)29-8-4-11(5-9-29)12-2-3-14(21)17(22)16(12)20(23,24)25/h2-3,11H,4-10H2,1H3,(H,26,27).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone has a molecular weight of 428.41 g/mol, XLogP of 3.71, 2 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]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone is sourced from PubChem (CID 118483441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).