1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine

C38H42F3N3 — CID 138498260

About 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine

1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine (PubChem CID 138498260) has the molecular formula C38H42F3N3 and a molecular weight of 597.77 g/mol. Its IUPAC name is 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine.

Molecular Properties

• Compound Name: 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine
• PubChem CID: 138498260
• Molecular Formula: C38H42F3N3
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.33
• IUPAC Name: 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine
• SMILES: C=C(C1CC1)N1CCC(c2ccc(CCCc3cccc(-c4cccc(-n5ncc(C)c5C(F)(F)F)c4)c3C)c(C)c2)CC1
• InChI: InChI=1S/C38H42F3N3/c1-25-22-33(32-18-20-43(21-19-32)28(4)31-15-16-31)17-14-29(25)8-5-9-30-10-7-13-36(27(30)3)34-11-6-12-35(23-34)44-37(38(39,40)41)26(2)24-42-44/h6-7,10-14,17,22-24,31-32H,4-5,8-9,15-16,18-21H2,1-3H3
• InChIKey: IRFUUQUPDPHUIV-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine?

The IUPAC name of 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine (CID 138498260) is 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine.

What is the SMILES notation for 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine?

The canonical SMILES for 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine is C=C(C1CC1)N1CCC(c2ccc(CCCc3cccc(-c4cccc(-n5ncc(C)c5C(F)(F)F)c4)c3C)c(C)c2)CC1.

What is the InChIKey of 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine?

The InChIKey is IRFUUQUPDPHUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N3/c1-25-22-33(32-18-20-43(21-19-32)28(4)31-15-16-31)17-14-29(25)8-5-9-30-10-7-13-36(27(30)3)34-11-6-12-35(23-34)44-37(38(39,40)41)26(2)24-42-44/h6-7,10-14,17,22-24,31-32H,4-5,8-9,15-16,18-21H2,1-3H3.

What are the key properties of 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine?

1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine has a molecular weight of 597.77 g/mol, XLogP of 9.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopropylethenyl)-4-[3-methyl-4-[3-[2-methyl-3-[3-[4-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]propyl]phenyl]piperidine is sourced from PubChem (CID 138498260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).