3-[5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C32H33Cl2F3N4O — CID 129186112

IUPAC3-[5-[[8-[(2,6-dichlorophenyl)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)N4Cc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C32H33Cl2F3N4O/c33-29-3-1-4-30(34)28(29)20-41-23-8-9-24(41)18-39(17-23)16-21-5-12-31-26(15-21)27(19-40(31)14-2-13-38)22-6-10-25(11-7-22)42-32(35,36)37/h1,3-7,10-12,15,19,23-24H,2,8-9,13-14,16-18,20,38H2
InChIKeyVTQJWEFFXHAABM-UHFFFAOYSA-N
MW617.54 g/mol
LogP7.71
Rot. Bonds9

About 3-[5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129186112) has the molecular formula C32H33Cl2F3N4O and a molecular weight of 617.54 g/mol. Its IUPAC name is 3-[5-[[8-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129186112
Molecular FormulaC32H33Cl2F3N4O
Molecular Weight617.54 g/mol
Exact Mass616.20
IUPAC Name3-[5-[[8-[(2,6-dichlorophenyl)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)N4Cc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C32H33Cl2F3N4O/c33-29-3-1-4-30(34)28(29)20-41-23-8-9-24(41)18-39(17-23)16-21-5-12-31-26(15-21)27(19-40(31)14-2-13-38)22-6-10-25(11-7-22)42-32(35,36)37/h1,3-7,10-12,15,19,23-24H,2,8-9,13-14,16-18,20,38H2
InChIKeyVTQJWEFFXHAABM-UHFFFAOYSA-N
XLogP7.71
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[8-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129186112) is 3-[5-[[8-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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)N4Cc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of 3-[5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is VTQJWEFFXHAABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2F3N4O/c33-29-3-1-4-30(34)28(29)20-41-23-8-9-24(41)18-39(17-23)16-21-5-12-31-26(15-21)27(19-40(31)14-2-13-38)22-6-10-25(11-7-22)42-32(35,36)37/h1,3-7,10-12,15,19,23-24H,2,8-9,13-14,16-18,20,38H2.
What are the key properties of 3-[5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[8-[(2,6-dichlorophenyl)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 617.54 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[8-[(2,6-dichlorophenyl)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 129186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).