3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C34H44F6N6O4 — CID 158324442

About 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 158324442) has the molecular formula C34H44F6N6O4 and a molecular weight of 714.75 g/mol. Its IUPAC name is 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 158324442
• Molecular Formula: C34H44F6N6O4
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.33
• IUPAC Name: 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
• SMILES: CCCCCOC1C(C(F)(F)F)=C(O[C@@H](C)CNCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C=CN1Cc1ccc(OC)cc1
• InChI: InChI=1S/C34H44F6N6O4/c1-4-5-6-19-49-31-30(34(38,39)40)28(12-14-46(31)23-25-7-9-27(48-3)10-8-25)50-24(2)20-41-13-11-29(47)44-15-17-45(18-16-44)32-42-21-26(22-43-32)33(35,36)37/h7-10,12,14,21-22,24,31,41H,4-6,11,13,15-20,23H2,1-3H3/t24-,31?/m0/s1
• InChIKey: GPFWNKJYYLOTTH-ACXKHFGCSA-N
• XLogP: 5.92
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 158324442) is 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CCCCCOC1C(C(F)(F)F)=C(O[C@@H](C)CNCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C=CN1Cc1ccc(OC)cc1.

What is the InChIKey of 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The InChIKey is GPFWNKJYYLOTTH-ACXKHFGCSA-N. The full InChI is InChI=1S/C34H44F6N6O4/c1-4-5-6-19-49-31-30(34(38,39)40)28(12-14-46(31)23-25-7-9-27(48-3)10-8-25)50-24(2)20-41-13-11-29(47)44-15-17-45(18-16-44)32-42-21-26(22-43-32)33(35,36)37/h7-10,12,14,21-22,24,31,41H,4-6,11,13,15-20,23H2,1-3H3/t24-,31?/m0/s1.

What are the key properties of 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 714.75 g/mol, XLogP of 5.92, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-2-pentoxy-3-(trifluoromethyl)-2H-pyridin-4-yl]oxy]propyl]amino]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 158324442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).