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

C39H47Cl2F3N6O2 — CID 129186045

IUPAC4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide
SMILESCC(C)(C)N1CCNC(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1
InChIInChI=1S/C39H47Cl2F3N6O2/c1-38(2,3)49-17-16-45-35(26-49)37(51)46-15-5-6-28-24-50(29-10-12-30(13-11-29)52-39(42,43)44)36-22-27(9-14-31(28)36)23-47-18-20-48(21-19-47)25-32-33(40)7-4-8-34(32)41/h4,7-14,22,24,35,45H,5-6,15-21,23,25-26H2,1-3H3,(H,46,51)
InChIKeyWSHORFTYOBLBHT-UHFFFAOYSA-N
MW759.75 g/mol
LogP7.27
Rot. Bonds11

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

4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide (PubChem CID 129186045) has the molecular formula C39H47Cl2F3N6O2 and a molecular weight of 759.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide
PubChem CID129186045
Molecular FormulaC39H47Cl2F3N6O2
Molecular Weight759.75 g/mol
Exact Mass758.31
IUPAC Name4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide
SMILESCC(C)(C)N1CCNC(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1
InChIInChI=1S/C39H47Cl2F3N6O2/c1-38(2,3)49-17-16-45-35(26-49)37(51)46-15-5-6-28-24-50(29-10-12-30(13-11-29)52-39(42,43)44)36-22-27(9-14-31(28)36)23-47-18-20-48(21-19-47)25-32-33(40)7-4-8-34(32)41/h4,7-14,22,24,35,45H,5-6,15-21,23,25-26H2,1-3H3,(H,46,51)
InChIKeyWSHORFTYOBLBHT-UHFFFAOYSA-N
XLogP7.27
TPSA65.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.75
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide (CID 129186045) is 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide is CC(C)(C)N1CCNC(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide?
The InChIKey is WSHORFTYOBLBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47Cl2F3N6O2/c1-38(2,3)49-17-16-45-35(26-49)37(51)46-15-5-6-28-24-50(29-10-12-30(13-11-29)52-39(42,43)44)36-22-27(9-14-31(28)36)23-47-18-20-48(21-19-47)25-32-33(40)7-4-8-34(32)41/h4,7-14,22,24,35,45H,5-6,15-21,23,25-26H2,1-3H3,(H,46,51).
What are the key properties of 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide?
4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide has a molecular weight of 759.75 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 129186045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).