4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide

C25H28F2N4O2 — CID 66928778

IUPAC4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(OCCN3CCC(F)CC3)c(-c3ccnn3C)c2)ccc1F
InChIInChI=1S/C25H28F2N4O2/c1-17-15-18(3-5-22(17)27)25(32)29-20-4-6-24(21(16-20)23-7-10-28-30(23)2)33-14-13-31-11-8-19(26)9-12-31/h3-7,10,15-16,19H,8-9,11-14H2,1-2H3,(H,29,32)
InChIKeyAWYMXVKTVJFHRR-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.60
Rot. Bonds7

About 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide

4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide (PubChem CID 66928778) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide
PubChem CID66928778
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(OCCN3CCC(F)CC3)c(-c3ccnn3C)c2)ccc1F
InChIInChI=1S/C25H28F2N4O2/c1-17-15-18(3-5-22(17)27)25(32)29-20-4-6-24(21(16-20)23-7-10-28-30(23)2)33-14-13-31-11-8-19(26)9-12-31/h3-7,10,15-16,19H,8-9,11-14H2,1-2H3,(H,29,32)
InChIKeyAWYMXVKTVJFHRR-UHFFFAOYSA-N
XLogP4.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide?
The IUPAC name of 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide (CID 66928778) is 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(OCCN3CCC(F)CC3)c(-c3ccnn3C)c2)ccc1F.
What is the InChIKey of 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide?
The InChIKey is AWYMXVKTVJFHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-17-15-18(3-5-22(17)27)25(32)29-20-4-6-24(21(16-20)23-7-10-28-30(23)2)33-14-13-31-11-8-19(26)9-12-31/h3-7,10,15-16,19H,8-9,11-14H2,1-2H3,(H,29,32).
What are the key properties of 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide?
4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide has a molecular weight of 454.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 66928778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).