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

C27H22F3N3O2 — CID 127041709

IUPACphenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)20-9-6-10-21(17-20)33-18-23(22-11-4-5-12-24(22)33)26(35)32-15-13-31(14-16-32)25(34)19-7-2-1-3-8-19/h1-12,17-18H,13-16H2
InChIKeyAFWPWKJKDFVEDD-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.25
Rot. Bonds3

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

phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 127041709) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID127041709
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Namephenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)20-9-6-10-21(17-20)33-18-23(22-11-4-5-12-24(22)33)26(35)32-15-13-31(14-16-32)25(34)19-7-2-1-3-8-19/h1-12,17-18H,13-16H2
InChIKeyAFWPWKJKDFVEDD-UHFFFAOYSA-N
XLogP5.25
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone (CID 127041709) is phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1.
What is the InChIKey of phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is AFWPWKJKDFVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c28-27(29,30)20-9-6-10-21(17-20)33-18-23(22-11-4-5-12-24(22)33)26(35)32-15-13-31(14-16-32)25(34)19-7-2-1-3-8-19/h1-12,17-18H,13-16H2.
What are the key properties of phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone?
phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 477.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127041709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).