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

C25H23F5N4O2 — CID 141241435

IUPAC[3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(N1CC(O)C1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3cc(F)ccc3F)n[nH]2)C1
InChIInChI=1S/C25H23F5N4O2/c26-18-5-6-21(27)20(8-18)23-9-22(31-32-23)16-7-15(14-1-3-17(4-2-14)25(28,29)30)10-33(11-16)24(36)34-12-19(35)13-34/h1-6,8-9,15-16,19,35H,7,10-13H2,(H,31,32)
InChIKeyNKGXKVXJNJCNMD-UHFFFAOYSA-N
MW506.48 g/mol
LogP4.74
Rot. Bonds3

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

[3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 141241435) has the molecular formula C25H23F5N4O2 and a molecular weight of 506.48 g/mol. Its IUPAC name is [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID141241435
Molecular FormulaC25H23F5N4O2
Molecular Weight506.48 g/mol
Exact Mass506.17
IUPAC Name[3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(N1CC(O)C1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3cc(F)ccc3F)n[nH]2)C1
InChIInChI=1S/C25H23F5N4O2/c26-18-5-6-21(27)20(8-18)23-9-22(31-32-23)16-7-15(14-1-3-17(4-2-14)25(28,29)30)10-33(11-16)24(36)34-12-19(35)13-34/h1-6,8-9,15-16,19,35H,7,10-13H2,(H,31,32)
InChIKeyNKGXKVXJNJCNMD-UHFFFAOYSA-N
XLogP4.74
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 141241435) is [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is O=C(N1CC(O)C1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3cc(F)ccc3F)n[nH]2)C1.
What is the InChIKey of [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is NKGXKVXJNJCNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O2/c26-18-5-6-21(27)20(8-18)23-9-22(31-32-23)16-7-15(14-1-3-17(4-2-14)25(28,29)30)10-33(11-16)24(36)34-12-19(35)13-34/h1-6,8-9,15-16,19,35H,7,10-13H2,(H,31,32).
What are the key properties of [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
[3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 506.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 141241435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).