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

C40H47F3N8O3 — CID 160777885

About 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(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]-4-(trifluoromethyl)benzamide (PubChem CID 160777885) 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]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 160777885
• Molecular Formula: C40H47F3N8O3
• Molecular Weight: 744.86 g/mol
• Exact Mass: 744.37
• IUPAC Name: 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
• SMILES: Cn1nccc1-c1cc(N)ccc1OCCN1CCCC1.Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCCC1
• InChI: InChI=1S/C24H25F3N4O2.C16H22N4O/c1-30-21(10-11-28-30)20-16-19(8-9-22(20)33-15-14-31-12-2-3-13-31)29-23(32)17-4-6-18(7-5-17)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/h4-11,16H,2-3,12-15H2,1H3,(H,29,32);4-7,12H,2-3,8-11,17H2,1H3
• InChIKey: SAEOXMXEOGLAGE-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.86
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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]-4-(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]-4-(trifluoromethyl)benzamide (CID 160777885) is 3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(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]-4-(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]-4-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(N)ccc1OCCN1CCCC1.Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)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]-4-(trifluoromethyl)benzamide?

The InChIKey is SAEOXMXEOGLAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2.C16H22N4O/c1-30-21(10-11-28-30)20-16-19(8-9-22(20)33-15-14-31-12-2-3-13-31)29-23(32)17-4-6-18(7-5-17)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/h4-11,16H,2-3,12-15H2,1H3,(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]-4-(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]-4-(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]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 160777885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).