N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C29H28F3N5O — CID 71186745

About N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71186745) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 71186745
• Molecular Formula: C29H28F3N5O
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: Cc1ccccc1-c1ccnc(C(Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)n1
• InChI: InChI=1S/C29H28F3N5O/c1-19-9-5-6-12-21(19)23-15-16-33-28(35-23)24(17-20-10-3-2-4-11-20)34-26(38)18-37-25-14-8-7-13-22(25)27(36-37)29(30,31)32/h2-6,9-12,15-16,24H,7-8,13-14,17-18H2,1H3,(H,34,38)
• InChIKey: QNHKWNZEZMPQNA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The IUPAC name of N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71186745) is N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The canonical SMILES for N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is Cc1ccccc1-c1ccnc(C(Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)n1.

What is the InChIKey of N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The InChIKey is QNHKWNZEZMPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-19-9-5-6-12-21(19)23-15-16-33-28(35-23)24(17-20-10-3-2-4-11-20)34-26(38)18-37-25-14-8-7-13-22(25)27(36-37)29(30,31)32/h2-6,9-12,15-16,24H,7-8,13-14,17-18H2,1H3,(H,34,38).

What are the key properties of N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 519.57 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-methylphenyl)pyrimidin-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71186745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).