4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C41H49Cl2F3N6O2 — CID 129186010

IUPAC4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-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(CC4)CCN(Cc4c(Cl)cccc4Cl)CC5)ccc32)CCNCC1
InChIInChI=1S/C41H49Cl2F3N6O2/c42-35-3-1-4-36(43)34(35)27-51-23-15-39(16-24-51)13-21-50(22-14-39)26-29-5-10-37-32(25-29)33(30-6-8-31(9-7-30)54-41(44,45)46)28-52(37)20-2-17-49-38(53)40(47)11-18-48-19-12-40/h1,3-10,25,28,48H,2,11-24,26-27,47H2,(H,49,53)
InChIKeyWVQGJSMLRHAXNM-UHFFFAOYSA-N
MW785.78 g/mol
LogP7.98
Rot. Bonds11

About 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186010) has the molecular formula C41H49Cl2F3N6O2 and a molecular weight of 785.78 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129186010
Molecular FormulaC41H49Cl2F3N6O2
Molecular Weight785.78 g/mol
Exact Mass784.32
IUPAC Name4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-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(CC4)CCN(Cc4c(Cl)cccc4Cl)CC5)ccc32)CCNCC1
InChIInChI=1S/C41H49Cl2F3N6O2/c42-35-3-1-4-36(43)34(35)27-51-23-15-39(16-24-51)13-21-50(22-14-39)26-29-5-10-37-32(25-29)33(30-6-8-31(9-7-30)54-41(44,45)46)28-52(37)20-2-17-49-38(53)40(47)11-18-48-19-12-40/h1,3-10,25,28,48H,2,11-24,26-27,47H2,(H,49,53)
InChIKeyWVQGJSMLRHAXNM-UHFFFAOYSA-N
XLogP7.98
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.78
LogP ≤ 57.98
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]-3,9-diazaspiro[5.5]undecan-9-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]-3,9-diazaspiro[5.5]undecan-9-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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186010) is 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-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]-3,9-diazaspiro[5.5]undecan-9-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]-3,9-diazaspiro[5.5]undecan-9-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(CC4)CCN(Cc4c(Cl)cccc4Cl)CC5)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is WVQGJSMLRHAXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Cl2F3N6O2/c42-35-3-1-4-36(43)34(35)27-51-23-15-39(16-24-51)13-21-50(22-14-39)26-29-5-10-37-32(25-29)33(30-6-8-31(9-7-30)54-41(44,45)46)28-52(37)20-2-17-49-38(53)40(47)11-18-48-19-12-40/h1,3-10,25,28,48H,2,11-24,26-27,47H2,(H,49,53).
What are the key properties of 4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[3-[(2,6-dichlorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 785.78 g/mol, XLogP of 7.98, 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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).