2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine

C29H27F5N2O — CID 139874907

About 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine (PubChem CID 139874907) has the molecular formula C29H27F5N2O and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine
• PubChem CID: 139874907
• Molecular Formula: C29H27F5N2O
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine
• SMILES: COCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C29H27F5N2O/c1-37-14-2-3-21-17-35-27(36-18-21)13-7-19-5-11-24-23(15-19)10-9-22(28(24)31)8-4-20-6-12-25(26(30)16-20)29(32,33)34/h5-6,9-12,15-18H,2-4,7-8,13-14H2,1H3
• InChIKey: APICRTQVJBVGKA-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine (CID 139874907) is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine.

What is the SMILES notation for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine?

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine is COCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine?

The InChIKey is APICRTQVJBVGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O/c1-37-14-2-3-21-17-35-27(36-18-21)13-7-19-5-11-24-23(15-19)10-9-22(28(24)31)8-4-20-6-12-25(26(30)16-20)29(32,33)34/h5-6,9-12,15-18H,2-4,7-8,13-14H2,1H3.

What are the key properties of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine?

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine has a molecular weight of 514.54 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyrimidine is sourced from PubChem (CID 139874907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).