naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone

C31H24F3N3O2 — CID 127041707

IUPACnaphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIInChI=1S/C31H24F3N3O2/c32-31(33,34)24-8-5-9-25(19-24)37-20-27(26-10-3-4-11-28(26)37)30(39)36-16-14-35(15-17-36)29(38)23-13-12-21-6-1-2-7-22(21)18-23/h1-13,18-20H,14-17H2
InChIKeyNVKSAESULXXSBO-UHFFFAOYSA-N
MW527.55 g/mol
LogP6.40
Rot. Bonds3

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

naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 127041707) has the molecular formula C31H24F3N3O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID127041707
Molecular FormulaC31H24F3N3O2
Molecular Weight527.55 g/mol
Exact Mass527.18
IUPAC Namenaphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIInChI=1S/C31H24F3N3O2/c32-31(33,34)24-8-5-9-25(19-24)37-20-27(26-10-3-4-11-28(26)37)30(39)36-16-14-35(15-17-36)29(38)23-13-12-21-6-1-2-7-22(21)18-23/h1-13,18-20H,14-17H2
InChIKeyNVKSAESULXXSBO-UHFFFAOYSA-N
XLogP6.40
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.40
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]indole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone (CID 127041707) is naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone is O=C(c1ccc2ccccc2c1)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1.
What is the InChIKey of naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is NVKSAESULXXSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O2/c32-31(33,34)24-8-5-9-25(19-24)37-20-27(26-10-3-4-11-28(26)37)30(39)36-16-14-35(15-17-36)29(38)23-13-12-21-6-1-2-7-22(21)18-23/h1-13,18-20H,14-17H2.
What are the key properties of naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone?
naphthalen-2-yl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 527.55 g/mol, XLogP of 6.40, 3 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]indole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127041707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).