(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone

C22H27F3N4O4 — CID 141241403

IUPAC(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)n[nH]1
InChIInChI=1S/C22H27F3N4O4/c1-32-7-6-17-9-20(27-26-17)16-8-15(10-28(11-16)21(31)29-12-18(30)13-29)14-2-4-19(5-3-14)33-22(23,24)25/h2-5,9,15-16,18,30H,6-8,10-13H2,1H3,(H,26,27)
InChIKeyWDGJJIFYWIICQO-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.87
Rot. Bonds6

About (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone

(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone (PubChem CID 141241403) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
PubChem CID141241403
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)n[nH]1
InChIInChI=1S/C22H27F3N4O4/c1-32-7-6-17-9-20(27-26-17)16-8-15(10-28(11-16)21(31)29-12-18(30)13-29)14-2-4-19(5-3-14)33-22(23,24)25/h2-5,9,15-16,18,30H,6-8,10-13H2,1H3,(H,26,27)
InChIKeyWDGJJIFYWIICQO-UHFFFAOYSA-N
XLogP2.87
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 141382635
[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 141241434
(4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241513
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331
[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 141382658
(3-hydroxyazetidin-1-yl)-[3-[5-[[1-(hydroxymethyl)cyclopropyl]methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241626
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002213
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002723
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone (CID 141241403) is (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone is COCCc1cc(C2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CC(O)C3)C2)n[nH]1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The InChIKey is WDGJJIFYWIICQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-32-7-6-17-9-20(27-26-17)16-8-15(10-28(11-16)21(31)29-12-18(30)13-29)14-2-4-19(5-3-14)33-22(23,24)25/h2-5,9,15-16,18,30H,6-8,10-13H2,1H3,(H,26,27).
What are the key properties of (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone has a molecular weight of 468.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 141241403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).