3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C32H34ClF3N4O — CID 129185832

IUPAC3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21
InChIInChI=1S/C32H34ClF3N4O/c33-30-5-2-1-4-24(30)18-40-25-9-10-26(40)20-38(19-25)17-22-6-13-31-28(16-22)29(21-39(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2
InChIKeyGDQZUMGKFYGOOT-UHFFFAOYSA-N
MW583.10 g/mol
LogP7.06
Rot. Bonds9

About 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129185832) has the molecular formula C32H34ClF3N4O and a molecular weight of 583.10 g/mol. Its IUPAC name is 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129185832
Molecular FormulaC32H34ClF3N4O
Molecular Weight583.10 g/mol
Exact Mass582.24
IUPAC Name3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21
InChIInChI=1S/C32H34ClF3N4O/c33-30-5-2-1-4-24(30)18-40-25-9-10-26(40)20-38(19-25)17-22-6-13-31-28(16-22)29(21-39(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2
InChIKeyGDQZUMGKFYGOOT-UHFFFAOYSA-N
XLogP7.06
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-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-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129185832) is 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC(C3)N4Cc3ccccc3Cl)ccc21.
What is the InChIKey of 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is GDQZUMGKFYGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O/c33-30-5-2-1-4-24(30)18-40-25-9-10-26(40)20-38(19-25)17-22-6-13-31-28(16-22)29(21-39(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2.
What are the key properties of 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 583.10 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).