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

C25H27ClF3N5O4S — CID 66927775

IUPACN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H27ClF3N5O4S/c1-32-23(21(26)16-30-32)20-15-19(31-24(35)17-4-3-5-18(14-17)25(27,28)29)6-7-22(20)38-13-12-33-8-10-34(11-9-33)39(2,36)37/h3-7,14-16H,8-13H2,1-2H3,(H,31,35)
InChIKeyHSXXJVHFIMZIEX-UHFFFAOYSA-N
MW586.04 g/mol
LogP3.97
Rot. Bonds8

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

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66927775) has the molecular formula C25H27ClF3N5O4S and a molecular weight of 586.04 g/mol. Its IUPAC name is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID66927775
Molecular FormulaC25H27ClF3N5O4S
Molecular Weight586.04 g/mol
Exact Mass585.14
IUPAC NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H27ClF3N5O4S/c1-32-23(21(26)16-30-32)20-15-19(31-24(35)17-4-3-5-18(14-17)25(27,28)29)6-7-22(20)38-13-12-33-8-10-34(11-9-33)39(2,36)37/h3-7,14-16H,8-13H2,1-2H3,(H,31,35)
InChIKeyHSXXJVHFIMZIEX-UHFFFAOYSA-N
XLogP3.97
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
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
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-methoxybenzamide
CID 11698617

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide (CID 66927775) is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide is Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HSXXJVHFIMZIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O4S/c1-32-23(21(26)16-30-32)20-15-19(31-24(35)17-4-3-5-18(14-17)25(27,28)29)6-7-22(20)38-13-12-33-8-10-34(11-9-33)39(2,36)37/h3-7,14-16H,8-13H2,1-2H3,(H,31,35).
What are the key properties of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 586.04 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66927775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).