3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide

C29H28F3N5O — CID 91269374

About 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide

3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (PubChem CID 91269374) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
• PubChem CID: 91269374
• Molecular Formula: C29H28F3N5O
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide
• SMILES: Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1-c1cnccc1C(N)=O
• InChI: InChI=1S/C29H28F3N5O/c1-20-22(19-35-12-14-36(15-13-35)24-9-5-8-23(17-24)29(30,31)32)16-26(21-6-3-2-4-7-21)37(20)27-18-34-11-10-25(27)28(33)38/h2-11,16-18H,12-15,19H2,1H3,(H2,33,38)
• InChIKey: VWGJPINMUOMQAM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 67.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?

The IUPAC name of 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide (CID 91269374) is 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?

The canonical SMILES for 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1-c1cnccc1C(N)=O.

What is the InChIKey of 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?

The InChIKey is VWGJPINMUOMQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-20-22(19-35-12-14-36(15-13-35)24-9-5-8-23(17-24)29(30,31)32)16-26(21-6-3-2-4-7-21)37(20)27-18-34-11-10-25(27)28(33)38/h2-11,16-18H,12-15,19H2,1H3,(H2,33,38).

What are the key properties of 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide?

3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 91269374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).