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

C25H27F3N4O3 — CID 66928546

IUPACN-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC(O)CC1
InChIInChI=1S/C25H27F3N4O3/c1-31-22(7-10-29-31)21-16-19(30-24(34)17-3-2-4-18(15-17)25(26,27)28)5-6-23(21)35-14-13-32-11-8-20(33)9-12-32/h2-7,10,15-16,20,33H,8-9,11-14H2,1H3,(H,30,34)
InChIKeyXFIBRVYLKFJYIP-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.19
Rot. Bonds7

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

N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66928546) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID66928546
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC(O)CC1
InChIInChI=1S/C25H27F3N4O3/c1-31-22(7-10-29-31)21-16-19(30-24(34)17-3-2-4-18(15-17)25(26,27)28)5-6-23(21)35-14-13-32-11-8-20(33)9-12-32/h2-7,10,15-16,20,33H,8-9,11-14H2,1H3,(H,30,34)
InChIKeyXFIBRVYLKFJYIP-UHFFFAOYSA-N
XLogP4.19
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 66928546) is N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC(O)CC1.
What is the InChIKey of N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XFIBRVYLKFJYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-31-22(7-10-29-31)21-16-19(30-24(34)17-3-2-4-18(15-17)25(26,27)28)5-6-23(21)35-14-13-32-11-8-20(33)9-12-32/h2-7,10,15-16,20,33H,8-9,11-14H2,1H3,(H,30,34).
What are the key properties of N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 488.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66928546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).