3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide

C40H47F3N8O3 — CID 160914279

IUPAC3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(N)ccc1OCCN1CCCC1.Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H25F3N4O2.C16H22N4O/c1-30-21(9-10-28-30)20-16-19(7-8-22(20)33-14-13-31-11-2-3-12-31)29-23(32)17-5-4-6-18(15-17)24(25,26)27;1-19-15(6-7-18-19)14-12-13(17)4-5-16(14)21-11-10-20-8-2-3-9-20/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32);4-7,12H,2-3,8-11,17H2,1H3
InChIKeySREVGTZCEGFYAD-UHFFFAOYSA-N
MW744.86 g/mol
LogP6.98
Rot. Bonds12

About 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide

3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 160914279) has the molecular formula C40H47F3N8O3 and a molecular weight of 744.86 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID160914279
Molecular FormulaC40H47F3N8O3
Molecular Weight744.86 g/mol
Exact Mass744.37
IUPAC Name3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(N)ccc1OCCN1CCCC1.Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H25F3N4O2.C16H22N4O/c1-30-21(9-10-28-30)20-16-19(7-8-22(20)33-14-13-31-11-2-3-12-31)29-23(32)17-5-4-6-18(15-17)24(25,26)27;1-19-15(6-7-18-19)14-12-13(17)4-5-16(14)21-11-10-20-8-2-3-9-20/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32);4-7,12H,2-3,8-11,17H2,1H3
InChIKeySREVGTZCEGFYAD-UHFFFAOYSA-N
XLogP6.98
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.86
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
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
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11719524
N-{4-[2-(2-Hydroxyethylamino)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-methoxybenzamide
CID 24889531

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide (CID 160914279) is 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(N)ccc1OCCN1CCCC1.Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SREVGTZCEGFYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2.C16H22N4O/c1-30-21(9-10-28-30)20-16-19(7-8-22(20)33-14-13-31-11-2-3-12-31)29-23(32)17-5-4-6-18(15-17)24(25,26)27;1-19-15(6-7-18-19)14-12-13(17)4-5-16(14)21-11-10-20-8-2-3-9-20/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32);4-7,12H,2-3,8-11,17H2,1H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide?
3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 744.86 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 160914279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).