8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide

C29H31ClF3N5O2 — CID 166657213

About 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide

8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 166657213) has the molecular formula C29H31ClF3N5O2 and a molecular weight of 574.05 g/mol. Its IUPAC name is 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 166657213
• Molecular Formula: C29H31ClF3N5O2
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.21
• IUPAC Name: 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: C=C(/C=C\C(=C/C)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1)CNC(=O)c1c(CC)nc2c(Cl)cccn12
• InChI: InChI=1S/C29H31ClF3N5O2/c1-4-21(36-15-17-37(18-16-36)22-10-12-23(13-11-22)40-29(31,32)33)9-8-20(3)19-34-28(39)26-25(5-2)35-27-24(30)7-6-14-38(26)27/h4,6-14H,3,5,15-19H2,1-2H3,(H,34,39)/b9-8-,21-4+
• InChIKey: UTCPGOKIRUNCFO-YCVROOAZSA-N
• XLogP: 6.02
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 166657213) is 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide is C=C(/C=C\C(=C/C)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1)CNC(=O)c1c(CC)nc2c(Cl)cccn12.

What is the InChIKey of 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is UTCPGOKIRUNCFO-YCVROOAZSA-N. The full InChI is InChI=1S/C29H31ClF3N5O2/c1-4-21(36-15-17-37(18-16-36)22-10-12-23(13-11-22)40-29(31,32)33)9-8-20(3)19-34-28(39)26-25(5-2)35-27-24(30)7-6-14-38(26)27/h4,6-14H,3,5,15-19H2,1-2H3,(H,34,39)/b9-8-,21-4+.

What are the key properties of 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide?

8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 574.05 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-ethyl-N-[(3Z,5E)-2-methylidene-5-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]hepta-3,5-dienyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 166657213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).