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

C27H23F5N2O2 — CID 139873394

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

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine (PubChem CID 139873394) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine
• PubChem CID: 139873394
• Molecular Formula: C27H23F5N2O2
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine
• SMILES: COCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C27H23F5N2O2/c1-35-16-19-14-33-25(34-15-19)11-5-17-3-9-22-21(12-17)8-7-20(26(22)29)6-2-18-4-10-24(23(28)13-18)36-27(30,31)32/h3-4,7-10,12-15H,2,5-6,11,16H2,1H3
• InChIKey: CWUMHNMRSMURIL-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine (CID 139873394) is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine.

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

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine is COCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is CWUMHNMRSMURIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-35-16-19-14-33-25(34-15-19)11-5-17-3-9-22-21(12-17)8-7-20(26(22)29)6-2-18-4-10-24(23(28)13-18)36-27(30,31)32/h3-4,7-10,12-15H,2,5-6,11,16H2,1H3.

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

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine has a molecular weight of 502.48 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(methoxymethyl)pyrimidine is sourced from PubChem (CID 139873394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).