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

C37H41F5N6O2 — CID 129200794

IUPAC4-amino-N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(F)cccc4F)ccc32)CCNCC1
InChIInChI=1S/C37H41F5N6O2/c38-32-3-1-4-33(39)31(32)23-48-21-26-18-27(48)20-47(26)19-24-5-10-34-29(17-24)30(25-6-8-28(9-7-25)50-37(40,41)42)22-46(34)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,26-27,44H,2,11-16,18-21,23,43H2,(H,45,49)
InChIKeyZPTVAAXDNHFCJB-UHFFFAOYSA-N
MW696.76 g/mol
LogP5.53
Rot. Bonds11

About 4-amino-N-[3-[5-[[5-[(2,6-difluorophenyl)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-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129200794) has the molecular formula C37H41F5N6O2 and a molecular weight of 696.76 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[5-[(2,6-difluorophenyl)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-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129200794
Molecular FormulaC37H41F5N6O2
Molecular Weight696.76 g/mol
Exact Mass696.32
IUPAC Name4-amino-N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(F)cccc4F)ccc32)CCNCC1
InChIInChI=1S/C37H41F5N6O2/c38-32-3-1-4-33(39)31(32)23-48-21-26-18-27(48)20-47(26)19-24-5-10-34-29(17-24)30(25-6-8-28(9-7-25)50-37(40,41)42)22-46(34)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,26-27,44H,2,11-16,18-21,23,43H2,(H,45,49)
InChIKeyZPTVAAXDNHFCJB-UHFFFAOYSA-N
XLogP5.53
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 55.53
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-[5-[[5-[(2,6-difluorophenyl)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-difluorophenyl)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-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129200794) is 4-amino-N-[3-[5-[[5-[(2,6-difluorophenyl)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-difluorophenyl)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-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(F)cccc4F)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[5-[(2,6-difluorophenyl)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 ZPTVAAXDNHFCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F5N6O2/c38-32-3-1-4-33(39)31(32)23-48-21-26-18-27(48)20-47(26)19-24-5-10-34-29(17-24)30(25-6-8-28(9-7-25)50-37(40,41)42)22-46(34)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,26-27,44H,2,11-16,18-21,23,43H2,(H,45,49).
What are the key properties of 4-amino-N-[3-[5-[[5-[(2,6-difluorophenyl)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-difluorophenyl)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 696.76 g/mol, XLogP of 5.53, 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-[5-[[5-[(2,6-difluorophenyl)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 129200794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).