naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone

C31H26F3N3O — CID 127041718

IUPACnaphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIInChI=1S/C31H26F3N3O/c32-31(33,34)26-8-5-9-27(19-26)37-21-25(28-10-3-4-11-29(28)37)20-35-14-16-36(17-15-35)30(38)24-13-12-22-6-1-2-7-23(22)18-24/h1-13,18-19,21H,14-17,20H2
InChIKeyLSWBWHSOGCCPBB-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.76
Rot. Bonds4

About naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone

naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 127041718) has the molecular formula C31H26F3N3O and a molecular weight of 513.56 g/mol. Its IUPAC name is naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone
PubChem CID127041718
Molecular FormulaC31H26F3N3O
Molecular Weight513.56 g/mol
Exact Mass513.20
IUPAC Namenaphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIInChI=1S/C31H26F3N3O/c32-31(33,34)26-8-5-9-27(19-26)37-21-25(28-10-3-4-11-29(28)37)20-35-14-16-36(17-15-35)30(38)24-13-12-22-6-1-2-7-23(22)18-24/h1-13,18-19,21H,14-17,20H2
InChIKeyLSWBWHSOGCCPBB-UHFFFAOYSA-N
XLogP6.76
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone (CID 127041718) is naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone is O=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1.
What is the InChIKey of naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is LSWBWHSOGCCPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O/c32-31(33,34)26-8-5-9-27(19-26)37-21-25(28-10-3-4-11-29(28)37)20-35-14-16-36(17-15-35)30(38)24-13-12-22-6-1-2-7-23(22)18-24/h1-13,18-19,21H,14-17,20H2.
What are the key properties of naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone?
naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 513.56 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl-[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127041718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).