2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide

C28H29F3N5OP — CID 144782840

About 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide

2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 144782840) has the molecular formula C28H29F3N5OP and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 144782840
• Molecular Formula: C28H29F3N5OP
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2ccc(C(F)(F)F)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(P)cc3)CC2)cc1
• InChI: InChI=1S/C28H29F3N5OP/c1-2-24-26(36-18-20(28(29,30)31)5-12-25(36)33-24)27(37)32-17-19-3-6-21(7-4-19)34-13-15-35(16-14-34)22-8-10-23(38)11-9-22/h3-12,18H,2,13-17,38H2,1H3,(H,32,37)
• InChIKey: QVTRACVZIZVCFK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (CID 144782840) is 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(C(F)(F)F)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(P)cc3)CC2)cc1.

What is the InChIKey of 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is QVTRACVZIZVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N5OP/c1-2-24-26(36-18-20(28(29,30)31)5-12-25(36)33-24)27(37)32-17-19-3-6-21(7-4-19)34-13-15-35(16-14-34)22-8-10-23(38)11-9-22/h3-12,18H,2,13-17,38H2,1H3,(H,32,37).

What are the key properties of 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[[4-[4-(4-phosphanylphenyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 144782840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).