3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C35H41F3N4O — CID 129193608

IUPAC3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCC1=CC(=CC=C1)CN2CCC3(CC2)CCN(C3)CC4=CC5=C(C=C4)N(C=C5C6=CC=C(C=C6)OC(F)(F)F)CCCN
InChIInChI=1S/C35H41F3N4O/c1-26-4-2-5-27(20-26)22-40-17-12-34(13-18-40)14-19-41(25-34)23-28-6-11-33-31(21-28)32(24-42(33)16-3-15-39)29-7-9-30(10-8-29)43-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3
InChIKeyNPPLIEUHIVPXOW-UHFFFAOYSA-N
MW590.70 g/mol
LogP6.60
Rot. Bonds9

About 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129193608) has the molecular formula C35H41F3N4O and a molecular weight of 590.70 g/mol. Its IUPAC name is 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129193608
Molecular FormulaC35H41F3N4O
Molecular Weight590.70 g/mol
Exact Mass590.32
IUPAC Name3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCC1=CC(=CC=C1)CN2CCC3(CC2)CCN(C3)CC4=CC5=C(C=C4)N(C=C5C6=CC=C(C=C6)OC(F)(F)F)CCCN
InChIInChI=1S/C35H41F3N4O/c1-26-4-2-5-27(20-26)22-40-17-12-34(13-18-40)14-19-41(25-34)23-28-6-11-33-31(21-28)32(24-42(33)16-3-15-39)29-7-9-30(10-8-29)43-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3
InChIKeyNPPLIEUHIVPXOW-UHFFFAOYSA-N
XLogP6.60
TPSA46.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity872

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129193608) is 3-[5-[[8-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is CC1=CC(=CC=C1)CN2CCC3(CC2)CCN(C3)CC4=CC5=C(C=C4)N(C=C5C6=CC=C(C=C6)OC(F)(F)F)CCCN.
What is the InChIKey of 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is NPPLIEUHIVPXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4O/c1-26-4-2-5-27(20-26)22-40-17-12-34(13-18-40)14-19-41(25-34)23-28-6-11-33-31(21-28)32(24-42(33)16-3-15-39)29-7-9-30(10-8-29)43-35(36,37)38/h2,4-11,20-21,24H,3,12-19,22-23,25,39H2,1H3.
What are the key properties of 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 590.70 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[8-[(3-Methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).