N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide

C24H23ClF3N5O3 — CID 46833370

IUPACN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C24H23ClF3N5O3/c1-32-22(19(25)13-30-32)18-12-17(31-23(35)15-3-2-4-16(11-15)24(26,27)28)5-6-20(18)36-10-9-33-8-7-29-21(34)14-33/h2-6,11-13H,7-10,14H2,1H3,(H,29,34)(H,31,35)
InChIKeyCAFYZCZCHHPSHG-UHFFFAOYSA-N
MW521.93 g/mol
LogP3.82
Rot. Bonds7

About N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46833370) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46833370
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C24H23ClF3N5O3/c1-32-22(19(25)13-30-32)18-12-17(31-23(35)15-3-2-4-16(11-15)24(26,27)28)5-6-20(18)36-10-9-33-8-7-29-21(34)14-33/h2-6,11-13H,7-10,14H2,1H3,(H,29,34)(H,31,35)
InChIKeyCAFYZCZCHHPSHG-UHFFFAOYSA-N
XLogP3.82
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 53.82
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-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 44555382
1-(4-(2-(4-acetylpiperazin-1-yl)ethoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-chlorophenyl)urea
CID 45486679
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(3,5-difluorophenyl)urea
CID 45486733
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
1-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4-methoxyphenyl)piperazine
CID 1314825
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11503810
4-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11531941
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11553617
Benzamide, 3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl]-
CID 11604525

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide (CID 46833370) is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide is Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1.
What is the InChIKey of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CAFYZCZCHHPSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c1-32-22(19(25)13-30-32)18-12-17(31-23(35)15-3-2-4-16(11-15)24(26,27)28)5-6-20(18)36-10-9-33-8-7-29-21(34)14-33/h2-6,11-13H,7-10,14H2,1H3,(H,29,34)(H,31,35).
What are the key properties of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 521.93 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46833370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).