1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one

C33H35F6N5O3 — CID 90967179

About 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 90967179) has the molecular formula C33H35F6N5O3 and a molecular weight of 663.66 g/mol. Its IUPAC name is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 90967179
• Molecular Formula: C33H35F6N5O3
• Molecular Weight: 663.66 g/mol
• Exact Mass: 663.26
• IUPAC Name: 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
• SMILES: O=Nc1ccc(NC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C33H35F6N5O3/c34-32(35,36)24-3-1-23(2-4-24)22-47-28-8-6-27(7-9-28)43-19-17-42(18-20-43)14-13-31(45)44-15-11-25(12-16-44)40-26-5-10-30(41-46)29(21-26)33(37,38)39/h1-10,21,25,40H,11-20,22H2
• InChIKey: VBGXRGGBLSWUHE-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (CID 90967179) is 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is O=Nc1ccc(NC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is VBGXRGGBLSWUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N5O3/c34-32(35,36)24-3-1-23(2-4-24)22-47-28-8-6-27(7-9-28)43-19-17-42(18-20-43)14-13-31(45)44-15-11-25(12-16-44)40-26-5-10-30(41-46)29(21-26)33(37,38)39/h1-10,21,25,40H,11-20,22H2.

What are the key properties of 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?

1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 663.66 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90967179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).