5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H27F5N4O3 — CID 154858690

IUPAC5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOC1CCN(C(C)(C)CNC(=O)c2c(C(F)(F)F)nn(CCO)c2C(F)F)CC1
InChIInChI=1S/C18H27F5N4O3/c1-17(2,26-6-4-11(30-3)5-7-26)10-24-16(29)12-13(15(19)20)27(8-9-28)25-14(12)18(21,22)23/h11,15,28H,4-10H2,1-3H3,(H,24,29)
InChIKeyNGYWMAAIHATBSK-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.45
Rot. Bonds8

About 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 154858690) has the molecular formula C18H27F5N4O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID154858690
Molecular FormulaC18H27F5N4O3
Molecular Weight442.43 g/mol
Exact Mass442.20
IUPAC Name5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOC1CCN(C(C)(C)CNC(=O)c2c(C(F)(F)F)nn(CCO)c2C(F)F)CC1
InChIInChI=1S/C18H27F5N4O3/c1-17(2,26-6-4-11(30-3)5-7-26)10-24-16(29)12-13(15(19)20)27(8-9-28)25-14(12)18(21,22)23/h11,15,28H,4-10H2,1-3H3,(H,24,29)
InChIKeyNGYWMAAIHATBSK-UHFFFAOYSA-N
XLogP2.45
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 154858690) is 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COC1CCN(C(C)(C)CNC(=O)c2c(C(F)(F)F)nn(CCO)c2C(F)F)CC1.
What is the InChIKey of 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NGYWMAAIHATBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F5N4O3/c1-17(2,26-6-4-11(30-3)5-7-26)10-24-16(29)12-13(15(19)20)27(8-9-28)25-14(12)18(21,22)23/h11,15,28H,4-10H2,1-3H3,(H,24,29).
What are the key properties of 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-hydroxyethyl)-N-[2-(4-methoxypiperidin-1-yl)-2-methylpropyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 154858690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).