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

C29H27F5N2O2 — CID 139873550

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

5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine (PubChem CID 139873550) has the molecular formula C29H27F5N2O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
• PubChem CID: 139873550
• Molecular Formula: C29H27F5N2O2
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.20
• IUPAC Name: 5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
• SMILES: CCCCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C29H27F5N2O2/c1-2-3-14-37-23-17-35-27(36-18-23)13-7-19-5-11-24-22(15-19)10-9-21(28(24)31)8-4-20-6-12-26(25(30)16-20)38-29(32,33)34/h5-6,9-12,15-18H,2-4,7-8,13-14H2,1H3
• InChIKey: NLQRVAHIGZRYKS-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine (CID 139873550) is 5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine.

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

The canonical SMILES for 5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine is CCCCOc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is NLQRVAHIGZRYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O2/c1-2-3-14-37-23-17-35-27(36-18-23)13-7-19-5-11-24-22(15-19)10-9-21(28(24)31)8-4-20-6-12-26(25(30)16-20)38-29(32,33)34/h5-6,9-12,15-18H,2-4,7-8,13-14H2,1H3.

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

5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine has a molecular weight of 530.54 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine is sourced from PubChem (CID 139873550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).