4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C39H41F3N8O2 — CID 129200796

IUPAC4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESN#Cc1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C39H41F3N8O2/c40-39(41,42)52-32-8-6-27(7-9-32)35-25-48(16-2-13-47-37(51)38(45)11-14-46-15-12-38)36-10-5-26(17-33(35)36)21-49-22-31-18-30(49)23-50(31)24-34-28(19-43)3-1-4-29(34)20-44/h1,3-10,17,25,30-31,46H,2,11-16,18,21-24,45H2,(H,47,51)
InChIKeyLBEPPZKWCZRBER-UHFFFAOYSA-N
MW710.80 g/mol
LogP5.00
Rot. Bonds11

About 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129200796) has the molecular formula C39H41F3N8O2 and a molecular weight of 710.80 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129200796
Molecular FormulaC39H41F3N8O2
Molecular Weight710.80 g/mol
Exact Mass710.33
IUPAC Name4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESN#Cc1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C39H41F3N8O2/c40-39(41,42)52-32-8-6-27(7-9-32)35-25-48(16-2-13-47-37(51)38(45)11-14-46-15-12-38)36-10-5-26(17-33(35)36)21-49-22-31-18-30(49)23-50(31)24-34-28(19-43)3-1-4-29(34)20-44/h1,3-10,17,25,30-31,46H,2,11-16,18,21-24,45H2,(H,47,51)
InChIKeyLBEPPZKWCZRBER-UHFFFAOYSA-N
XLogP5.00
TPSA135.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.80
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129200796) is 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is N#Cc1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is LBEPPZKWCZRBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N8O2/c40-39(41,42)52-32-8-6-27(7-9-32)35-25-48(16-2-13-47-37(51)38(45)11-14-46-15-12-38)36-10-5-26(17-33(35)36)21-49-22-31-18-30(49)23-50(31)24-34-28(19-43)3-1-4-29(34)20-44/h1,3-10,17,25,30-31,46H,2,11-16,18,21-24,45H2,(H,47,51).
What are the key properties of 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 710.80 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[5-[[5-[(2,6-dicyanophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129200796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).