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

C38H42F6N6O3 — CID 129200819

IUPAC4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4OC(F)(F)F)ccc32)CCNCC1
InChIInChI=1S/C38H42F6N6O3/c39-37(40,41)52-30-9-7-26(8-10-30)32-24-48(17-3-14-47-35(51)36(45)12-15-46-16-13-36)33-11-6-25(18-31(32)33)20-49-22-29-19-28(49)23-50(29)21-27-4-1-2-5-34(27)53-38(42,43)44/h1-2,4-11,18,24,28-29,46H,3,12-17,19-23,45H2,(H,47,51)
InChIKeySEFYKHCUEFNXAR-UHFFFAOYSA-N
MW744.78 g/mol
LogP6.15
Rot. Bonds12

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

4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129200819) has the molecular formula C38H42F6N6O3 and a molecular weight of 744.78 g/mol. Its IUPAC name is 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129200819
Molecular FormulaC38H42F6N6O3
Molecular Weight744.78 g/mol
Exact Mass744.32
IUPAC Name4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4OC(F)(F)F)ccc32)CCNCC1
InChIInChI=1S/C38H42F6N6O3/c39-37(40,41)52-30-9-7-26(8-10-30)32-24-48(17-3-14-47-35(51)36(45)12-15-46-16-13-36)33-11-6-25(18-31(32)33)20-49-22-29-19-28(49)23-50(29)21-27-4-1-2-5-34(27)53-38(42,43)44/h1-2,4-11,18,24,28-29,46H,3,12-17,19-23,45H2,(H,47,51)
InChIKeySEFYKHCUEFNXAR-UHFFFAOYSA-N
XLogP6.15
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.78
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129200819) is 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4OC(F)(F)F)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is SEFYKHCUEFNXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F6N6O3/c39-37(40,41)52-30-9-7-26(8-10-30)32-24-48(17-3-14-47-35(51)36(45)12-15-46-16-13-36)33-11-6-25(18-31(32)33)20-49-22-29-19-28(49)23-50(29)21-27-4-1-2-5-34(27)53-38(42,43)44/h1-2,4-11,18,24,28-29,46H,3,12-17,19-23,45H2,(H,47,51).
What are the key properties of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 744.78 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129200819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).