2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine

C32H22F11NO — CID 137445785

About 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine

2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine (PubChem CID 137445785) has the molecular formula C32H22F11NO and a molecular weight of 645.51 g/mol. Its IUPAC name is 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine.

Molecular Properties

• Compound Name: 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine
• PubChem CID: 137445785
• Molecular Formula: C32H22F11NO
• Molecular Weight: 645.51 g/mol
• Exact Mass: 645.15
• IUPAC Name: 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine
• SMILES: CCCCCC1=CCC(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)N=C1
• InChI: InChI=1S/C32H22F11NO/c1-2-3-4-5-17-6-8-20(44-16-17)9-7-18-10-24(35)30(25(36)11-18)32(42,43)45-21-14-22(33)28(23(34)15-21)19-12-26(37)29(27(38)13-19)31(39,40)41/h6,10-16,20H,2-5,8H2,1H3
• InChIKey: PGPRABMANVKWAS-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.51
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine?

The IUPAC name of 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine (CID 137445785) is 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine.

What is the SMILES notation for 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine?

The canonical SMILES for 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine is CCCCCC1=CCC(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)N=C1.

What is the InChIKey of 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine?

The InChIKey is PGPRABMANVKWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F11NO/c1-2-3-4-5-17-6-8-20(44-16-17)9-7-18-10-24(35)30(25(36)11-18)32(42,43)45-21-14-22(33)28(23(34)15-21)19-12-26(37)29(27(38)13-19)31(39,40)41/h6,10-16,20H,2-5,8H2,1H3.

What are the key properties of 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine?

2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine has a molecular weight of 645.51 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-5-pentyl-2,3-dihydropyridine is sourced from PubChem (CID 137445785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).