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

C37H43F3N6O2 — CID 129200817

IUPAC4-amino-N-[3-[5-[(5-benzyl-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(CN4CC5CC4CN5Cc4ccccc4)ccc32)CCNCC1
InChIInChI=1S/C37H43F3N6O2/c38-37(39,40)48-31-10-8-28(9-11-31)33-25-44(18-4-15-43-35(47)36(41)13-16-42-17-14-36)34-12-7-27(19-32(33)34)22-46-24-29-20-30(46)23-45(29)21-26-5-2-1-3-6-26/h1-3,5-12,19,25,29-30,42H,4,13-18,20-24,41H2,(H,43,47)
InChIKeyQBCRWYYMPSWYKL-UHFFFAOYSA-N
MW660.79 g/mol
LogP5.25
Rot. Bonds11

About 4-amino-N-[3-[5-[(5-benzyl-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-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129200817) has the molecular formula C37H43F3N6O2 and a molecular weight of 660.79 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[(5-benzyl-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-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129200817
Molecular FormulaC37H43F3N6O2
Molecular Weight660.79 g/mol
Exact Mass660.34
IUPAC Name4-amino-N-[3-[5-[(5-benzyl-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(CN4CC5CC4CN5Cc4ccccc4)ccc32)CCNCC1
InChIInChI=1S/C37H43F3N6O2/c38-37(39,40)48-31-10-8-28(9-11-31)33-25-44(18-4-15-43-35(47)36(41)13-16-42-17-14-36)34-12-7-27(19-32(33)34)22-46-24-29-20-30(46)23-45(29)21-26-5-2-1-3-6-26/h1-3,5-12,19,25,29-30,42H,4,13-18,20-24,41H2,(H,43,47)
InChIKeyQBCRWYYMPSWYKL-UHFFFAOYSA-N
XLogP5.25
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 55.25
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-benzyl-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

c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
2-[4-(1H-Indol-3-yl)-cyclohexylamino]-2-[1-(trans-4-(trifluoromethoxy)cinnamoyl)piperidin-4-yl]-acetamide
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Pan-RAS-IN-1
CID 102004330
2-[4-(1H-Indol-3-yl)-cyclohexylamino]-2-[1-(trans-3-(2,3-dihydrobenzofuran-5-yl)prop-2-enoyl)piperidin-4-yl]-acetamide
CID 57343917
N-{2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl}-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105368
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
CID 57344302
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CID 5811220
N-(2-(1H-indol-3-yl)ethyl)-4-(3-(4-(benzyloxy)phenyl)acrylamido)piperidine-4-carboxamide
CID 44427280
N-(1-indol-1-ylpropan-2-yl)-3-[2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45192347
(3S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-3-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 56683733
(3R,6S,9S,12R,15S,18S)-3-(3-aminopropyl)-18-(1H-indol-3-ylmethyl)-12,15-diisobutyl-9-isopropyl-6-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]ethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 145999825

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[(5-benzyl-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-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129200817) is 4-amino-N-[3-[5-[(5-benzyl-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-benzyl-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-benzyl-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(CN4CC5CC4CN5Cc4ccccc4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is QBCRWYYMPSWYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N6O2/c38-37(39,40)48-31-10-8-28(9-11-31)33-25-44(18-4-15-43-35(47)36(41)13-16-42-17-14-36)34-12-7-27(19-32(33)34)22-46-24-29-20-30(46)23-45(29)21-26-5-2-1-3-6-26/h1-3,5-12,19,25,29-30,42H,4,13-18,20-24,41H2,(H,43,47).
What are the key properties of 4-amino-N-[3-[5-[(5-benzyl-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-benzyl-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 660.79 g/mol, XLogP of 5.25, 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-benzyl-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 129200817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).