4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

C50H51Cl4F3N6O4 — CID 129186051

IUPAC4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESCOc1ccc(CN2CCNC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)C2)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C50H51Cl4F3N6O4/c1-65-47-15-8-34(26-48(47)66-32-35-6-13-43(53)44(54)25-35)28-62-19-17-58-45(31-62)49(64)59-16-3-18-63-30-39(36-9-11-37(12-10-36)67-50(55,56)57)38-24-33(7-14-46(38)63)27-60-20-22-61(23-21-60)29-40-41(51)4-2-5-42(40)52/h2,4-15,24-26,30,45,58H,3,16-23,27-29,31-32H2,1H3,(H,59,64)
InChIKeyJGQWKLXCFQFYGR-UHFFFAOYSA-N
MW998.80 g/mol
LogP10.71
Rot. Bonds17

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

4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129186051) has the molecular formula C50H51Cl4F3N6O4 and a molecular weight of 998.80 g/mol. Its IUPAC name is 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
PubChem CID129186051
Molecular FormulaC50H51Cl4F3N6O4
Molecular Weight998.80 g/mol
Exact Mass996.27
IUPAC Name4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
SMILESCOc1ccc(CN2CCNC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)C2)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C50H51Cl4F3N6O4/c1-65-47-15-8-34(26-48(47)66-32-35-6-13-43(53)44(54)25-35)28-62-19-17-58-45(31-62)49(64)59-16-3-18-63-30-39(36-9-11-37(12-10-36)67-50(55,56)57)38-24-33(7-14-46(38)63)27-60-20-22-61(23-21-60)29-40-41(51)4-2-5-42(40)52/h2,4-15,24-26,30,45,58H,3,16-23,27-29,31-32H2,1H3,(H,59,64)
InChIKeyJGQWKLXCFQFYGR-UHFFFAOYSA-N
XLogP10.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.80
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The IUPAC name of 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129186051) is 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The canonical SMILES for 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is COc1ccc(CN2CCNC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)C2)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
The InChIKey is JGQWKLXCFQFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51Cl4F3N6O4/c1-65-47-15-8-34(26-48(47)66-32-35-6-13-43(53)44(54)25-35)28-62-19-17-58-45(31-62)49(64)59-16-3-18-63-30-39(36-9-11-37(12-10-36)67-50(55,56)57)38-24-33(7-14-46(38)63)27-60-20-22-61(23-21-60)29-40-41(51)4-2-5-42(40)52/h2,4-15,24-26,30,45,58H,3,16-23,27-29,31-32H2,1H3,(H,59,64).
What are the key properties of 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?
4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide has a molecular weight of 998.80 g/mol, XLogP of 10.71, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 129186051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).