N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C29H30F3N5O2 — CID 90290324

About N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 90290324) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 90290324
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: COc1ccccc1Cn1ccnc1[C@H](Cc1ccccc1)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
• InChI: InChI=1S/C29H30F3N5O2/c1-39-25-14-8-5-11-21(25)18-36-16-15-33-28(36)23(17-20-9-3-2-4-10-20)34-26(38)19-37-24-13-7-6-12-22(24)27(35-37)29(30,31)32/h2-5,8-11,14-16,23H,6-7,12-13,17-19H2,1H3,(H,34,38)/t23-/m0/s1
• InChIKey: SDLFYWSMQLPGAN-QHCPKHFHSA-N
• XLogP: 5.13
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 90290324) is N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccccc1Cn1ccnc1[C@H](Cc1ccccc1)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.

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

The InChIKey is SDLFYWSMQLPGAN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-39-25-14-8-5-11-21(25)18-36-16-15-33-28(36)23(17-20-9-3-2-4-10-20)34-26(38)19-37-24-13-7-6-12-22(24)27(35-37)29(30,31)32/h2-5,8-11,14-16,23H,6-7,12-13,17-19H2,1H3,(H,34,38)/t23-/m0/s1.

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

N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 537.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 90290324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).