4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C40H47Cl2F3N6O2 — CID 129185834

IUPAC4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-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(CN4CCC5(CCN(Cc6c(Cl)cccc6Cl)CC5)C4)ccc32)CCNCC1
InChIInChI=1S/C40H47Cl2F3N6O2/c41-34-3-1-4-35(42)33(34)25-49-20-13-38(14-21-49)15-22-50(27-38)24-28-5-10-36-31(23-28)32(29-6-8-30(9-7-29)53-40(43,44)45)26-51(36)19-2-16-48-37(52)39(46)11-17-47-18-12-39/h1,3-10,23,26,47H,2,11-22,24-25,27,46H2,(H,48,52)
InChIKeyXGMRKKBODBSTRB-UHFFFAOYSA-N
MW771.76 g/mol
LogP7.59
Rot. Bonds11

About 4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185834) has the molecular formula C40H47Cl2F3N6O2 and a molecular weight of 771.76 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185834
Molecular FormulaC40H47Cl2F3N6O2
Molecular Weight771.76 g/mol
Exact Mass770.31
IUPAC Name4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-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(CN4CCC5(CCN(Cc6c(Cl)cccc6Cl)CC5)C4)ccc32)CCNCC1
InChIInChI=1S/C40H47Cl2F3N6O2/c41-34-3-1-4-35(42)33(34)25-49-20-13-38(14-21-49)15-22-50(27-38)24-28-5-10-36-31(23-28)32(29-6-8-30(9-7-29)53-40(43,44)45)26-51(36)19-2-16-48-37(52)39(46)11-17-47-18-12-39/h1,3-10,23,26,47H,2,11-22,24-25,27,46H2,(H,48,52)
InChIKeyXGMRKKBODBSTRB-UHFFFAOYSA-N
XLogP7.59
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.76
LogP ≤ 57.59
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-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-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-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185834) is 4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-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-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-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(CN4CCC5(CCN(Cc6c(Cl)cccc6Cl)CC5)C4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is XGMRKKBODBSTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2F3N6O2/c41-34-3-1-4-35(42)33(34)25-49-20-13-38(14-21-49)15-22-50(27-38)24-28-5-10-36-31(23-28)32(29-6-8-30(9-7-29)53-40(43,44)45)26-51(36)19-2-16-48-37(52)39(46)11-17-47-18-12-39/h1,3-10,23,26,47H,2,11-22,24-25,27,46H2,(H,48,52).
What are the key properties of 4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 771.76 g/mol, XLogP of 7.59, 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-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).