1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

C29H29F5N2O — CID 90858910

About 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90858910) has the molecular formula C29H29F5N2O and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

• Compound Name: 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
• PubChem CID: 90858910
• Molecular Formula: C29H29F5N2O
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
• SMILES: Fc1ccc(C(CCCN2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H29F5N2O/c30-25-10-6-22(7-11-25)28(23-8-12-26(31)13-9-23)5-2-16-36-17-14-27(15-18-36)35-37-20-21-3-1-4-24(19-21)29(32,33)34/h1,3-4,6-14,19,28,35H,2,5,15-18,20H2
• InChIKey: KVPIFDZURLBGQL-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?

The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 90858910) is 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?

The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is Fc1ccc(C(CCCN2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)c2ccc(F)cc2)cc1.

What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?

The InChIKey is KVPIFDZURLBGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N2O/c30-25-10-6-22(7-11-25)28(23-8-12-26(31)13-9-23)5-2-16-36-17-14-27(15-18-36)35-37-20-21-3-1-4-24(19-21)29(32,33)34/h1,3-4,6-14,19,28,35H,2,5,15-18,20H2.

What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?

1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 516.55 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90858910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).