4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C52H51Cl2F9N6O3 — CID 118550334

About 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 118550334) has the molecular formula C52H51Cl2F9N6O3 and a molecular weight of 1049.91 g/mol. Its IUPAC name is 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 118550334
• Molecular Formula: C52H51Cl2F9N6O3
• Molecular Weight: 1049.91 g/mol
• Exact Mass: 1048.33
• IUPAC Name: 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CCNCC1
• InChI: InChI=1S/C52H51Cl2F9N6O3/c53-45-3-1-4-46(54)44(45)31-68-23-21-67(22-24-68)30-35-7-14-47-42(27-35)43(37-8-12-41(13-9-37)72-52(61,62)63)32-69(47)20-2-17-65-48(70)49(15-18-64-19-16-49)66-29-34-5-10-40(11-6-34)71-33-36-25-38(50(55,56)57)28-39(26-36)51(58,59)60/h1,3-14,25-28,32,64,66H,2,15-24,29-31,33H2,(H,65,70)
• InChIKey: ZBKKYWJOADSLAW-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 83.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.91
LogP ≤ 5	11.87
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-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 118550334) is 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CCNCC1.

What is the InChIKey of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is ZBKKYWJOADSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51Cl2F9N6O3/c53-45-3-1-4-46(54)44(45)31-68-23-21-67(22-24-68)30-35-7-14-47-42(27-35)43(37-8-12-41(13-9-37)72-52(61,62)63)32-69(47)20-2-17-65-48(70)49(15-18-64-19-16-49)66-29-34-5-10-40(11-6-34)71-33-36-25-38(50(55,56)57)28-39(26-36)51(58,59)60/h1,3-14,25-28,32,64,66H,2,15-24,29-31,33H2,(H,65,70).

What are the key properties of 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 1049.91 g/mol, XLogP of 11.87, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118550334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).