1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C27H28F6N4O2 — CID 88872767

About 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 88872767) has the molecular formula C27H28F6N4O2 and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• PubChem CID: 88872767
• Molecular Formula: C27H28F6N4O2
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.21
• IUPAC Name: 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• SMILES: O=Nc1ccc(NC2CCN(C(=O)CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C27H28F6N4O2/c28-26(29,30)20-3-1-2-19(16-20)18-6-11-36(12-7-18)13-10-25(38)37-14-8-21(9-15-37)34-22-4-5-24(35-39)23(17-22)27(31,32)33/h1-6,16-17,21,34H,7-15H2
• InChIKey: OFDFSGNKVNGCTO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 88872767) is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=Nc1ccc(NC2CCN(C(=O)CCN3CC=C(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The InChIKey is OFDFSGNKVNGCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N4O2/c28-26(29,30)20-3-1-2-19(16-20)18-6-11-36(12-7-18)13-10-25(38)37-14-8-21(9-15-37)34-22-4-5-24(35-39)23(17-22)27(31,32)33/h1-6,16-17,21,34H,7-15H2.

What are the key properties of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 554.54 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 88872767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).