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

C51H54Cl2F4N6O4 — CID 122484942

IUPACN-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1CCNCC1NCc1cc(Cl)ccc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C51H54Cl2F4N6O4/c52-39-10-15-42(16-11-39)65-27-26-61-22-24-62(25-23-61)32-37-5-2-7-47-49(37)45(36-4-1-6-41(54)29-36)33-63(47)21-3-19-59-50(64)44-18-20-58-31-46(44)60-30-38-28-40(53)12-17-48(38)66-34-35-8-13-43(14-9-35)67-51(55,56)57/h1-2,4-17,28-29,33,44,46,58,60H,3,18-27,30-32,34H2,(H,59,64)
InChIKeyCFQWRDBWGMYZMP-UHFFFAOYSA-N
MW961.93 g/mol
LogP9.70
Rot. Bonds19

About N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-3-[[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]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide (PubChem CID 122484942) 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]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide
PubChem CID122484942
Molecular FormulaC51H54Cl2F4N6O4
Molecular Weight961.93 g/mol
Exact Mass960.35
IUPAC NameN-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21)C1CCNCC1NCc1cc(Cl)ccc1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C51H54Cl2F4N6O4/c52-39-10-15-42(16-11-39)65-27-26-61-22-24-62(25-23-61)32-37-5-2-7-47-49(37)45(36-4-1-6-41(54)29-36)33-63(47)21-3-19-59-50(64)44-18-20-58-31-46(44)60-30-38-28-40(53)12-17-48(38)66-34-35-8-13-43(14-9-35)67-51(55,56)57/h1-2,4-17,28-29,33,44,46,58,60H,3,18-27,30-32,34H2,(H,59,64)
InChIKeyCFQWRDBWGMYZMP-UHFFFAOYSA-N
XLogP9.70
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.93
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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]-3-[[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]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide (CID 122484942) is N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-3-[[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]-3-[[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]-3-[[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)C1CCNCC1NCc1cc(Cl)ccc1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide?
The InChIKey is CFQWRDBWGMYZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54Cl2F4N6O4/c52-39-10-15-42(16-11-39)65-27-26-61-22-24-62(25-23-61)32-37-5-2-7-47-49(37)45(36-4-1-6-41(54)29-36)33-63(47)21-3-19-59-50(64)44-18-20-58-31-46(44)60-30-38-28-40(53)12-17-48(38)66-34-35-8-13-43(14-9-35)67-51(55,56)57/h1-2,4-17,28-29,33,44,46,58,60H,3,18-27,30-32,34H2,(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]-3-[[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]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 961.93 g/mol, XLogP of 9.70, 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]-3-[[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 122484942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).