5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

C28H31F3N4O5 — CID 118189645

IUPAC5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
SMILESCC(C)(O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIInChI=1S/C28H31F3N4O5/c1-27(2,38)17-35-16-20(15-33-35)19-5-8-24(23(14-19)26(32)37)39-21-9-11-34(12-10-21)25(36)13-18-3-6-22(7-4-18)40-28(29,30)31/h3-8,14-16,21,38H,9-13,17H2,1-2H3,(H2,32,37)
InChIKeyFWIQDVUHFRTUEP-UHFFFAOYSA-N
MW560.57 g/mol
LogP3.93
Rot. Bonds9

About 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (PubChem CID 118189645) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
PubChem CID118189645
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC Name5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
SMILESCC(C)(O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIInChI=1S/C28H31F3N4O5/c1-27(2,38)17-35-16-20(15-33-35)19-5-8-24(23(14-19)26(32)37)39-21-9-11-34(12-10-21)25(36)13-18-3-6-22(7-4-18)40-28(29,30)31/h3-8,14-16,21,38H,9-13,17H2,1-2H3,(H2,32,37)
InChIKeyFWIQDVUHFRTUEP-UHFFFAOYSA-N
XLogP3.93
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (CID 118189645) is 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is CC(C)(O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1.
What is the InChIKey of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The InChIKey is FWIQDVUHFRTUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-27(2,38)17-35-16-20(15-33-35)19-5-8-24(23(14-19)26(32)37)39-21-9-11-34(12-10-21)25(36)13-18-3-6-22(7-4-18)40-28(29,30)31/h3-8,14-16,21,38H,9-13,17H2,1-2H3,(H2,32,37).
What are the key properties of 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide has a molecular weight of 560.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 118189645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).