4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C38H43Cl2F3N6O2 — CID 129186178

IUPAC4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4C5CCC4CN(Cc4c(Cl)cccc4Cl)C5)ccc32)CCNCC1
InChIInChI=1S/C38H43Cl2F3N6O2/c39-33-3-1-4-34(40)32(33)23-47-21-27-8-9-28(22-47)49(27)20-25-5-12-35-30(19-25)31(26-6-10-29(11-7-26)51-38(41,42)43)24-48(35)18-2-15-46-36(50)37(44)13-16-45-17-14-37/h1,3-7,10-12,19,24,27-28,45H,2,8-9,13-18,20-23,44H2,(H,46,50)
InChIKeyKEUUTVNVJFQBES-UHFFFAOYSA-N
MW743.70 g/mol
LogP6.95
Rot. Bonds11

About 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186178) has the molecular formula C38H43Cl2F3N6O2 and a molecular weight of 743.70 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129186178
Molecular FormulaC38H43Cl2F3N6O2
Molecular Weight743.70 g/mol
Exact Mass742.28
IUPAC Name4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4C5CCC4CN(Cc4c(Cl)cccc4Cl)C5)ccc32)CCNCC1
InChIInChI=1S/C38H43Cl2F3N6O2/c39-33-3-1-4-34(40)32(33)23-47-21-27-8-9-28(22-47)49(27)20-25-5-12-35-30(19-25)31(26-6-10-29(11-7-26)51-38(41,42)43)24-48(35)18-2-15-46-36(50)37(44)13-16-45-17-14-37/h1,3-7,10-12,19,24,27-28,45H,2,8-9,13-18,20-23,44H2,(H,46,50)
InChIKeyKEUUTVNVJFQBES-UHFFFAOYSA-N
XLogP6.95
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.70
LogP ≤ 56.95
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-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186178) is 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-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(CN4C5CCC4CN(Cc4c(Cl)cccc4Cl)C5)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is KEUUTVNVJFQBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2F3N6O2/c39-33-3-1-4-34(40)32(33)23-47-21-27-8-9-28(22-47)49(27)20-25-5-12-35-30(19-25)31(26-6-10-29(11-7-26)51-38(41,42)43)24-48(35)18-2-15-46-36(50)37(44)13-16-45-17-14-37/h1,3-7,10-12,19,24,27-28,45H,2,8-9,13-18,20-23,44H2,(H,46,50).
What are the key properties of 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 743.70 g/mol, XLogP of 6.95, 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-[[3-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).