N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide

C26H29F3N4O3 — CID 66927982

IUPACN-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
SMILESCOC1CCN(CCOc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H29F3N4O3/c1-32-23(9-12-30-32)22-17-20(31-25(34)18-3-5-19(6-4-18)26(27,28)29)7-8-24(22)36-16-15-33-13-10-21(35-2)11-14-33/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H,31,34)
InChIKeyFBZZHSZLXXLTJC-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.85
Rot. Bonds8

About N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide

N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 66927982) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID66927982
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC NameN-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide
SMILESCOC1CCN(CCOc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C26H29F3N4O3/c1-32-23(9-12-30-32)22-17-20(31-25(34)18-3-5-19(6-4-18)26(27,28)29)7-8-24(22)36-16-15-33-13-10-21(35-2)11-14-33/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H,31,34)
InChIKeyFBZZHSZLXXLTJC-UHFFFAOYSA-N
XLogP4.85
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide (CID 66927982) is N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide is COC1CCN(CCOc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2-c2ccnn2C)CC1.
What is the InChIKey of N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is FBZZHSZLXXLTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-32-23(9-12-30-32)22-17-20(31-25(34)18-3-5-19(6-4-18)26(27,28)29)7-8-24(22)36-16-15-33-13-10-21(35-2)11-14-33/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 502.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 66927982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).