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

C31H31F3N4O2 — CID 71204427

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

N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71204427) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 71204427
• Molecular Formula: C31H31F3N4O2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.24
• IUPAC Name: N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: COc1ccc(-c2cccnc2[C@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C)c1
• InChI: InChI=1S/C31H31F3N4O2/c1-20-17-22(40-2)14-15-23(20)24-12-8-16-35-29(24)26(18-21-9-4-3-5-10-21)36-28(39)19-38-27-13-7-6-11-25(27)30(37-38)31(32,33)34/h3-5,8-10,12,14-17,26H,6-7,11,13,18-19H2,1-2H3,(H,36,39)/t26-/m0/s1
• InChIKey: ZTSNHKZYHPWFBT-SANMLTNESA-N
• XLogP: 6.26
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71204427) is N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccc(-c2cccnc2[C@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C)c1.

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

The InChIKey is ZTSNHKZYHPWFBT-SANMLTNESA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-20-17-22(40-2)14-15-23(20)24-12-8-16-35-29(24)26(18-21-9-4-3-5-10-21)36-28(39)19-38-27-13-7-6-11-25(27)30(37-38)31(32,33)34/h3-5,8-10,12,14-17,26H,6-7,11,13,18-19H2,1-2H3,(H,36,39)/t26-/m0/s1.

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

N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 548.61 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71204427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).