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

C26H26F6N4O4 — CID 46833683

IUPACN-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25F3N4O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32);(H,6,7)
InChIKeyVYINSZZGLJCUPJ-UHFFFAOYSA-N
MW572.51 g/mol
LogP5.47
Rot. Bonds7

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

N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 46833683) has the molecular formula C26H26F6N4O4 and a molecular weight of 572.51 g/mol. Its IUPAC name is N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID46833683
Molecular FormulaC26H26F6N4O4
Molecular Weight572.51 g/mol
Exact Mass572.19
IUPAC NameN-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25F3N4O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32);(H,6,7)
InChIKeyVYINSZZGLJCUPJ-UHFFFAOYSA-N
XLogP5.47
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 160777885
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 46833683) is N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYINSZZGLJCUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,32);(H,6,7).
What are the key properties of N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.51 g/mol, XLogP of 5.47, 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-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46833683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).