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

C39H47F3N6O2 — CID 129201225

IUPAC4-amino-N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C39H47F3N6O2/c1-26-5-3-6-27(2)34(26)24-48-23-30-20-31(48)22-47(30)21-28-7-12-36-33(19-28)35(29-8-10-32(11-9-29)50-39(40,41)42)25-46(36)18-4-15-45-37(49)38(43)13-16-44-17-14-38/h3,5-12,19,25,30-31,44H,4,13-18,20-24,43H2,1-2H3,(H,45,49)
InChIKeySOLREXYLHLBSHK-UHFFFAOYSA-N
MW688.84 g/mol
LogP5.87
Rot. Bonds11

About 4-amino-N-[3-[5-[[5-[(2,6-dimethylphenyl)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-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129201225) has the molecular formula C39H47F3N6O2 and a molecular weight of 688.84 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[5-[(2,6-dimethylphenyl)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-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129201225
Molecular FormulaC39H47F3N6O2
Molecular Weight688.84 g/mol
Exact Mass688.37
IUPAC Name4-amino-N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1(N)CCNCC1
InChIInChI=1S/C39H47F3N6O2/c1-26-5-3-6-27(2)34(26)24-48-23-30-20-31(48)22-47(30)21-28-7-12-36-33(19-28)35(29-8-10-32(11-9-29)50-39(40,41)42)25-46(36)18-4-15-45-37(49)38(43)13-16-44-17-14-38/h3,5-12,19,25,30-31,44H,4,13-18,20-24,43H2,1-2H3,(H,45,49)
InChIKeySOLREXYLHLBSHK-UHFFFAOYSA-N
XLogP5.87
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 55.87
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-dimethylphenyl)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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Related Compounds

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Pan-RAS-IN-1
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2-[4-(1H-indol-3-yl)-cyclohexylamino]-2-{1-[(2E)-3-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]piperidin-4-yl}acetamide
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CID 56683733
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CID 145999825
3-[(4R,7S,8aS)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
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N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
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CID 24952632

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[[5-[(2,6-dimethylphenyl)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-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129201225) is 4-amino-N-[3-[5-[[5-[(2,6-dimethylphenyl)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-dimethylphenyl)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-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is Cc1cccc(C)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-dimethylphenyl)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 SOLREXYLHLBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3N6O2/c1-26-5-3-6-27(2)34(26)24-48-23-30-20-31(48)22-47(30)21-28-7-12-36-33(19-28)35(29-8-10-32(11-9-29)50-39(40,41)42)25-46(36)18-4-15-45-37(49)38(43)13-16-44-17-14-38/h3,5-12,19,25,30-31,44H,4,13-18,20-24,43H2,1-2H3,(H,45,49).
What are the key properties of 4-amino-N-[3-[5-[[5-[(2,6-dimethylphenyl)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-dimethylphenyl)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 688.84 g/mol, XLogP of 5.87, 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-dimethylphenyl)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 129201225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).