1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide

C38H43Cl2F3N6O3 — CID 129204128

IUPAC1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(N)(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CC1
InChIInChI=1S/C38H43Cl2F3N6O3/c1-26(50)48-16-13-37(44,14-17-48)36(51)45-15-3-4-28-24-49(29-8-10-30(11-9-29)52-38(41,42)43)35-22-27(7-12-31(28)35)23-46-18-20-47(21-19-46)25-32-33(39)5-2-6-34(32)40/h2,5-12,22,24H,3-4,13-21,23,25,44H2,1H3,(H,45,51)
InChIKeyYQPTXZMTIYYPFJ-UHFFFAOYSA-N
MW759.70 g/mol
LogP6.54
Rot. Bonds11

About 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide

1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide (PubChem CID 129204128) has the molecular formula C38H43Cl2F3N6O3 and a molecular weight of 759.70 g/mol. Its IUPAC name is 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
PubChem CID129204128
Molecular FormulaC38H43Cl2F3N6O3
Molecular Weight759.70 g/mol
Exact Mass758.27
IUPAC Name1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(N)(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CC1
InChIInChI=1S/C38H43Cl2F3N6O3/c1-26(50)48-16-13-37(44,14-17-48)36(51)45-15-3-4-28-24-49(29-8-10-30(11-9-29)52-38(41,42)43)35-22-27(7-12-31(28)35)23-46-18-20-47(21-19-46)25-32-33(39)5-2-6-34(32)40/h2,5-12,22,24H,3-4,13-21,23,25,44H2,1H3,(H,45,51)
InChIKeyYQPTXZMTIYYPFJ-UHFFFAOYSA-N
XLogP6.54
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.70
LogP ≤ 56.54
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 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide (CID 129204128) is 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(N)(C(=O)NCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CC1.
What is the InChIKey of 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
The InChIKey is YQPTXZMTIYYPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2F3N6O3/c1-26(50)48-16-13-37(44,14-17-48)36(51)45-15-3-4-28-24-49(29-8-10-30(11-9-29)52-38(41,42)43)35-22-27(7-12-31(28)35)23-46-18-20-47(21-19-46)25-32-33(39)5-2-6-34(32)40/h2,5-12,22,24H,3-4,13-21,23,25,44H2,1H3,(H,45,51).
What are the key properties of 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide?
1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide has a molecular weight of 759.70 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-amino-N-[3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129204128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).