3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine

C32H33Cl2F3N4O — CID 129185707

IUPAC3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine
SMILESNC1CCC(c2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1
InChIInChI=1S/C32H33Cl2F3N4O/c33-29-2-1-3-30(34)28(29)19-40-14-12-39(13-15-40)18-21-4-11-26-27(22-5-6-23(38)17-22)20-41(31(26)16-21)24-7-9-25(10-8-24)42-32(35,36)37/h1-4,7-11,16,20,22-23H,5-6,12-15,17-19,38H2
InChIKeyJGOCJGWOYBTMCY-UHFFFAOYSA-N
MW617.54 g/mol
LogP7.75
Rot. Bonds7

About 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine

3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine (PubChem CID 129185707) has the molecular formula C32H33Cl2F3N4O and a molecular weight of 617.54 g/mol. Its IUPAC name is 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine
PubChem CID129185707
Molecular FormulaC32H33Cl2F3N4O
Molecular Weight617.54 g/mol
Exact Mass616.20
IUPAC Name3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine
SMILESNC1CCC(c2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1
InChIInChI=1S/C32H33Cl2F3N4O/c33-29-2-1-3-30(34)28(29)19-40-14-12-39(13-15-40)18-21-4-11-26-27(22-5-6-23(38)17-22)20-41(31(26)16-21)24-7-9-25(10-8-24)42-32(35,36)37/h1-4,7-11,16,20,22-23H,5-6,12-15,17-19,38H2
InChIKeyJGOCJGWOYBTMCY-UHFFFAOYSA-N
XLogP7.75
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine?
The IUPAC name of 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine (CID 129185707) is 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine.
What is the SMILES notation for 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine?
The canonical SMILES for 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine is NC1CCC(c2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)C1.
What is the InChIKey of 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine?
The InChIKey is JGOCJGWOYBTMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2F3N4O/c33-29-2-1-3-30(34)28(29)19-40-14-12-39(13-15-40)18-21-4-11-26-27(22-5-6-23(38)17-22)20-41(31(26)16-21)24-7-9-25(10-8-24)42-32(35,36)37/h1-4,7-11,16,20,22-23H,5-6,12-15,17-19,38H2.
What are the key properties of 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine?
3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine has a molecular weight of 617.54 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-amine is sourced from PubChem (CID 129185707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).