N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide

C51H54Cl2F4N6O4 — CID 118541046

About N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide

N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide (PubChem CID 118541046) has the molecular formula C51H54Cl2F4N6O4 and a molecular weight of 961.93 g/mol. Its IUPAC name is N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide
• PubChem CID: 118541046
• Molecular Formula: C51H54Cl2F4N6O4
• Molecular Weight: 961.93 g/mol
• Exact Mass: 960.35
• IUPAC Name: N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide
• SMILES: O=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1(NCc2cc(Cl)ccc2OCc2ccc(OC(F)(F)F)cc2)CCNCC1
• InChI: InChI=1S/C51H54Cl2F4N6O4/c52-40-10-15-43(16-11-40)65-29-28-61-24-26-62(27-25-61)33-38-5-2-7-46-48(38)45(37-4-1-6-42(54)31-37)34-63(46)23-3-20-59-49(64)50(18-21-58-22-19-50)60-32-39-30-41(53)12-17-47(39)66-35-36-8-13-44(14-9-36)67-51(55,56)57/h1-2,4-17,30-31,34,58,60H,3,18-29,32-33,35H2,(H,59,64)
• InChIKey: AQULQWXZWDORKA-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 92.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.93
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide?

The IUPAC name of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide (CID 118541046) is N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1(NCc2cc(Cl)ccc2OCc2ccc(OC(F)(F)F)cc2)CCNCC1.

What is the InChIKey of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide?

The InChIKey is AQULQWXZWDORKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54Cl2F4N6O4/c52-40-10-15-43(16-11-40)65-29-28-61-24-26-62(27-25-61)33-38-5-2-7-46-48(38)45(37-4-1-6-42(54)31-37)34-63(46)23-3-20-59-49(64)50(18-21-58-22-19-50)60-32-39-30-41(53)12-17-47(39)66-35-36-8-13-44(14-9-36)67-51(55,56)57/h1-2,4-17,30-31,34,58,60H,3,18-29,32-33,35H2,(H,59,64).

What are the key properties of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide?

N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 961.93 g/mol, XLogP of 9.85, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 118541046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).