(2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide

C27H29F3N4O3 — CID 91864608

About (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide

(2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide (PubChem CID 91864608) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide
• PubChem CID: 91864608
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
• InChI: InChI=1S/C27H29F3N4O3/c1-33(19-12-14-20(37-2)15-13-19)26(36)22(16-18-8-4-3-5-9-18)31-24(35)17-34-23-11-7-6-10-21(23)25(32-34)27(28,29)30/h3-5,8-9,12-15,22H,6-7,10-11,16-17H2,1-2H3,(H,31,35)/t22-/m0/s1
• InChIKey: BYMPNDJEFPXKNF-QFIPXVFZSA-N
• XLogP: 4.18
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide?

The IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide (CID 91864608) is (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.

What is the InChIKey of (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide?

The InChIKey is BYMPNDJEFPXKNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-33(19-12-14-20(37-2)15-13-19)26(36)22(16-18-8-4-3-5-9-18)31-24(35)17-34-23-11-7-6-10-21(23)25(32-34)27(28,29)30/h3-5,8-9,12-15,22H,6-7,10-11,16-17H2,1-2H3,(H,31,35)/t22-/m0/s1.

What are the key properties of (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide?

(2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide has a molecular weight of 514.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]propanamide is sourced from PubChem (CID 91864608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).