N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide

C25H28FN5O3 — CID 11655664

IUPACN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H28FN5O3/c1-18(32)31-12-10-30(11-13-31)14-15-34-24-7-6-21(17-22(24)23-8-9-27-29(23)2)28-25(33)19-4-3-5-20(26)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)
InChIKeyRLNQKFLDMDEXFL-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.02
Rot. Bonds7

About N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide

N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide (PubChem CID 11655664) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide
PubChem CID11655664
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H28FN5O3/c1-18(32)31-12-10-30(11-13-31)14-15-34-24-7-6-21(17-22(24)23-8-9-27-29(23)2)28-25(33)19-4-3-5-20(26)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)
InChIKeyRLNQKFLDMDEXFL-UHFFFAOYSA-N
XLogP3.02
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Arry-371797
CID 46883775
Temanogrel
CID 25177971
[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 44555382
1-(4-methoxyphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486657
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)urea
CID 45486658
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45486665
1-(3-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486672
1-(4-(2-(4-acetylpiperazin-1-yl)ethoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-chlorophenyl)urea
CID 45486679
1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 45486696
1-(4-fluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486713
1-(3,5-difluorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486727

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide (CID 11655664) is N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide is CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1.
What is the InChIKey of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide?
The InChIKey is RLNQKFLDMDEXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-18(32)31-12-10-30(11-13-31)14-15-34-24-7-6-21(17-22(24)23-8-9-27-29(23)2)28-25(33)19-4-3-5-20(26)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33).
What are the key properties of N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide?
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide has a molecular weight of 465.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-fluorobenzamide is sourced from PubChem (CID 11655664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).