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

C50H54Cl2F2N6O3 — CID 118541064

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

4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 118541064) has the molecular formula C50H54Cl2F2N6O3 and a molecular weight of 895.92 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 118541064
• Molecular Formula: C50H54Cl2F2N6O3
• Molecular Weight: 895.92 g/mol
• Exact Mass: 894.36
• IUPAC Name: 4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: O=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)CCNCC1
• InChI: InChI=1S/C50H54Cl2F2N6O3/c51-40-11-15-43(16-12-40)62-29-28-58-24-26-59(27-25-58)33-39-5-2-7-46-48(39)44(38-4-1-6-42(54)31-38)34-60(46)23-3-20-56-49(61)50(18-21-55-22-19-50)57-32-37-10-17-47(45(52)30-37)63-35-36-8-13-41(53)14-9-36/h1-2,4-17,30-31,34,55,57H,3,18-29,32-33,35H2,(H,56,61)
• InChIKey: HJWDGNCAAQYEFI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 83.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.92
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide (CID 118541064) is 4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)CCNCC1.

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

The InChIKey is HJWDGNCAAQYEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54Cl2F2N6O3/c51-40-11-15-43(16-12-40)62-29-28-58-24-26-59(27-25-58)33-39-5-2-7-46-48(39)44(38-4-1-6-42(54)31-38)34-60(46)23-3-20-56-49(61)50(18-21-55-22-19-50)57-32-37-10-17-47(45(52)30-37)63-35-36-8-13-41(53)14-9-36/h1-2,4-17,30-31,34,55,57H,3,18-29,32-33,35H2,(H,56,61).

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

4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 895.92 g/mol, XLogP of 9.09, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118541064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).