[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone

C22H27F3N4O3 — CID 141402680

IUPAC[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)[nH]n1
InChIInChI=1S/C22H27F3N4O3/c1-2-32-20-8-19(26-27-20)17-7-16(10-28(11-17)21(31)29-12-18(30)13-29)15-5-3-14(4-6-15)9-22(23,24)25/h3-6,8,16-18,30H,2,7,9-13H2,1H3,(H,26,27)
InChIKeyXYHXCGLROHPBEL-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.28
Rot. Bonds5

About [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone

[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 141402680) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID141402680
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)[nH]n1
InChIInChI=1S/C22H27F3N4O3/c1-2-32-20-8-19(26-27-20)17-7-16(10-28(11-17)21(31)29-12-18(30)13-29)15-5-3-14(4-6-15)9-22(23,24)25/h3-6,8,16-18,30H,2,7,9-13H2,1H3,(H,26,27)
InChIKeyXYHXCGLROHPBEL-UHFFFAOYSA-N
XLogP3.28
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
CID 141402726
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141402711
[3-(4-ethylphenyl)-5-(3-propan-2-yloxy-1H-pyrazol-5-yl)piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141402706
(4-nitrophenyl) 3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
CID 141402674
(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241403
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 141241638
[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241464
(4-hydroxypiperidin-1-yl)-[3-(3-pyridin-4-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241584
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 66890134
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 58116477
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 141402680) is [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is CCOc1cc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)[nH]n1.
What is the InChIKey of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is XYHXCGLROHPBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-2-32-20-8-19(26-27-20)17-7-16(10-28(11-17)21(31)29-12-18(30)13-29)15-5-3-14(4-6-15)9-22(23,24)25/h3-6,8,16-18,30H,2,7,9-13H2,1H3,(H,26,27).
What are the key properties of [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 452.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 141402680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).