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

C27H27F5N4O2 — CID 141241452

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

[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 141241452) has the molecular formula C27H27F5N4O2 and a molecular weight of 534.53 g/mol. Its IUPAC name is [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 141241452
• Molecular Formula: C27H27F5N4O2
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.21
• IUPAC Name: [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: O=C(N1CCC(O)CC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3ccc(F)cc3F)n[nH]2)C1
• InChI: InChI=1S/C27H27F5N4O2/c28-20-5-6-22(23(29)12-20)25-13-24(33-34-25)18-11-17(16-1-3-19(4-2-16)27(30,31)32)14-36(15-18)26(38)35-9-7-21(37)8-10-35/h1-6,12-13,17-18,21,37H,7-11,14-15H2,(H,33,34)
• InChIKey: YUSCIRHBHYQXBP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 141241452) is [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is O=C(N1CCC(O)CC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(-c3ccc(F)cc3F)n[nH]2)C1.

What is the InChIKey of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?

The InChIKey is YUSCIRHBHYQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N4O2/c28-20-5-6-22(23(29)12-20)25-13-24(33-34-25)18-11-17(16-1-3-19(4-2-16)27(30,31)32)14-36(15-18)26(38)35-9-7-21(37)8-10-35/h1-6,12-13,17-18,21,37H,7-11,14-15H2,(H,33,34).

What are the key properties of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?

[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 534.53 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 141241452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).