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

C21H27F3N4O — CID 162593324

IUPAC(5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCN1CCC2NN=C(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)C2C1
InChIInChI=1S/C21H27F3N4O/c1-2-27-10-9-18-16(13-27)19(26-25-18)20(29)28-11-7-14(8-12-28)15-5-3-4-6-17(15)21(22,23)24/h3-6,14,16,18,25H,2,7-13H2,1H3
InChIKeyMPOMWEMHMOBTKD-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.08
Rot. Bonds3

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

(5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 162593324) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID162593324
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name(5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCN1CCC2NN=C(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)C2C1
InChIInChI=1S/C21H27F3N4O/c1-2-27-10-9-18-16(13-27)19(26-25-18)20(29)28-11-7-14(8-12-28)15-5-3-4-6-17(15)21(22,23)24/h3-6,14,16,18,25H,2,7-13H2,1H3
InChIKeyMPOMWEMHMOBTKD-UHFFFAOYSA-N
XLogP3.08
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 162593324) is (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CCN1CCC2NN=C(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)C2C1.
What is the InChIKey of (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is MPOMWEMHMOBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-2-27-10-9-18-16(13-27)19(26-25-18)20(29)28-11-7-14(8-12-28)15-5-3-4-6-17(15)21(22,23)24/h3-6,14,16,18,25H,2,7-13H2,1H3.
What are the key properties of (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 408.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 162593324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).