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

C38H42F6N6O2 — CID 129201229

IUPAC4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)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(CN4CC5CC4CN5Cc4ccccc4C(F)(F)F)ccc32)CCNCC1
InChIInChI=1S/C38H42F6N6O2/c39-37(40,41)33-5-2-1-4-27(33)21-50-23-28-19-29(50)22-49(28)20-25-6-11-34-31(18-25)32(26-7-9-30(10-8-26)52-38(42,43)44)24-48(34)17-3-14-47-35(51)36(45)12-15-46-16-13-36/h1-2,4-11,18,24,28-29,46H,3,12-17,19-23,45H2,(H,47,51)
InChIKeyITLCKLBHRTUZBE-UHFFFAOYSA-N
MW728.78 g/mol
LogP6.27
Rot. Bonds11

About 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129201229) has the molecular formula C38H42F6N6O2 and a molecular weight of 728.78 g/mol. Its IUPAC name is 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129201229
Molecular FormulaC38H42F6N6O2
Molecular Weight728.78 g/mol
Exact Mass728.33
IUPAC Name4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)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(CN4CC5CC4CN5Cc4ccccc4C(F)(F)F)ccc32)CCNCC1
InChIInChI=1S/C38H42F6N6O2/c39-37(40,41)33-5-2-1-4-27(33)21-50-23-28-19-29(50)22-49(28)20-25-6-11-34-31(18-25)32(26-7-9-30(10-8-26)52-38(42,43)44)24-48(34)17-3-14-47-35(51)36(45)12-15-46-16-13-36/h1-2,4-11,18,24,28-29,46H,3,12-17,19-23,45H2,(H,47,51)
InChIKeyITLCKLBHRTUZBE-UHFFFAOYSA-N
XLogP6.27
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]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-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129201229) is 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(CN4CC5CC4CN5Cc4ccccc4C(F)(F)F)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is ITLCKLBHRTUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F6N6O2/c39-37(40,41)33-5-2-1-4-27(33)21-50-23-28-19-29(50)22-49(28)20-25-6-11-34-31(18-25)32(26-7-9-30(10-8-26)52-38(42,43)44)24-48(34)17-3-14-47-35(51)36(45)12-15-46-16-13-36/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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 728.78 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129201229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).