1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one

C27H34F3N7O2 — CID 159278665

About 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one

1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159278665) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 159278665
• Molecular Formula: C27H34F3N7O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.27
• IUPAC Name: 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
• SMILES: CCCOc1ccc(CN2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)[C@H](C)C2)nc1
• InChI: InChI=1S/C27H34F3N7O2/c1-4-13-39-25-9-8-24(31-15-25)18-35-11-12-36(19(2)16-35)26(38)10-6-21-5-7-23(27(28,29)30)14-22(21)17-37-33-20(3)32-34-37/h5,7-9,14-15,19H,4,6,10-13,16-18H2,1-3H3/t19-/m1/s1
• InChIKey: DYTWOTUOGNLTPG-LJQANCHMSA-N
• XLogP: 3.90
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one (CID 159278665) is 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one is CCCOc1ccc(CN2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)[C@H](C)C2)nc1.

What is the InChIKey of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is DYTWOTUOGNLTPG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-4-13-39-25-9-8-24(31-15-25)18-35-11-12-36(19(2)16-35)26(38)10-6-21-5-7-23(27(28,29)30)14-22(21)17-37-33-20(3)32-34-37/h5,7-9,14-15,19H,4,6,10-13,16-18H2,1-3H3/t19-/m1/s1.

What are the key properties of 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?

1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 545.61 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-methyl-4-[(5-propoxy-2-pyridinyl)methyl]piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159278665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).