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

C24H24F3N5O3 — CID 46833077

IUPACN-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C24H24F3N5O3/c1-31-20(7-8-29-31)19-14-18(30-23(34)16-3-2-4-17(13-16)24(25,26)27)5-6-21(19)35-12-11-32-10-9-28-22(33)15-32/h2-8,13-14H,9-12,15H2,1H3,(H,28,33)(H,30,34)
InChIKeyUQTDTHGIIVZRES-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.17
Rot. Bonds7

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

N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46833077) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46833077
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC NameN-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C24H24F3N5O3/c1-31-20(7-8-29-31)19-14-18(30-23(34)16-3-2-4-17(13-16)24(25,26)27)5-6-21(19)35-12-11-32-10-9-28-22(33)15-32/h2-8,13-14H,9-12,15H2,1H3,(H,28,33)(H,30,34)
InChIKeyUQTDTHGIIVZRES-UHFFFAOYSA-N
XLogP3.17
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Temanogrel
CID 25177971
[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 11612277
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-(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
N-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-fluoro-benzamide
CID 46833074
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
(2R)-1-[3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 59266722

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide (CID 46833077) is N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1.
What is the InChIKey of N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UQTDTHGIIVZRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-31-20(7-8-29-31)19-14-18(30-23(34)16-3-2-4-17(13-16)24(25,26)27)5-6-21(19)35-12-11-32-10-9-28-22(33)15-32/h2-8,13-14H,9-12,15H2,1H3,(H,28,33)(H,30,34).
What are the key properties of N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 487.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrazol-3-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46833077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).