N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide

C49H56Cl2F3N7O3 — CID 145323651

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide (PubChem CID 145323651) has the molecular formula C49H56Cl2F3N7O3 and a molecular weight of 918.93 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide
• PubChem CID: 145323651
• Molecular Formula: C49H56Cl2F3N7O3
• Molecular Weight: 918.93 g/mol
• Exact Mass: 917.38
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide
• SMILES: C=CC(=C\C(=C)O)/C(N=C)=C(\C=C/C)CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
• InChI: InChI=1S/C49H56Cl2F3N7O3/c1-5-9-38(46(55-4)36(6-2)28-34(3)62)30-58-48(18-21-56-22-19-48)47(63)57-20-8-23-61-33-41(37-13-15-39(16-14-37)64-49(52,53)54)40-29-35(12-17-45(40)61)31-59-24-26-60(27-25-59)32-42-43(50)10-7-11-44(42)51/h5-7,9-17,28-29,33,56,58,62H,2-4,8,18-27,30-32H2,1H3,(H,57,63)/b9-5-,36-28+,46-38+
• InChIKey: VTRJHTLXFPJFQQ-MBNWPPIJSA-N
• XLogP: 9.76
• TPSA: 106.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.93
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide?

The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide (CID 145323651) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide is C=CC(=C\C(=C)O)/C(N=C)=C(\C=C/C)CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1.

What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide?

The InChIKey is VTRJHTLXFPJFQQ-MBNWPPIJSA-N. The full InChI is InChI=1S/C49H56Cl2F3N7O3/c1-5-9-38(46(55-4)36(6-2)28-34(3)62)30-58-48(18-21-56-22-19-48)47(63)57-20-8-23-61-33-41(37-13-15-39(16-14-37)64-49(52,53)54)40-29-35(12-17-45(40)61)31-59-24-26-60(27-25-59)32-42-43(50)10-7-11-44(42)51/h5-7,9-17,28-29,33,56,58,62H,2-4,8,18-27,30-32H2,1H3,(H,57,63)/b9-5-,36-28+,46-38+.

What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide?

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide has a molecular weight of 918.93 g/mol, XLogP of 9.76, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[(2E,4E)-4-ethenyl-6-hydroxy-3-(methylideneamino)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 145323651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).