2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone

C42H27F6N3O2 — CID 157224031

IUPAC2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
SMILESO=C(c1cccc(-c2cc(-c3cccc(C(=O)C(F)(F)F)c3)cc(N3CC(c4ccc5c(c4)c4cnccc4n5-c4ccccc4)C3)c2)c1)C(F)(F)F
InChIInChI=1S/C42H27F6N3O2/c43-41(44,45)39(52)28-8-4-6-25(16-28)30-18-31(26-7-5-9-29(17-26)40(53)42(46,47)48)20-34(19-30)50-23-32(24-50)27-12-13-37-35(21-27)36-22-49-15-14-38(36)51(37)33-10-2-1-3-11-33/h1-22,32H,23-24H2
InChIKeyATIGLMQIYGSUDL-UHFFFAOYSA-N
MW719.69 g/mol
LogP10.61
Rot. Bonds7

About 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone

2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone (PubChem CID 157224031) has the molecular formula C42H27F6N3O2 and a molecular weight of 719.69 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
PubChem CID157224031
Molecular FormulaC42H27F6N3O2
Molecular Weight719.69 g/mol
Exact Mass719.20
IUPAC Name2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
SMILESO=C(c1cccc(-c2cc(-c3cccc(C(=O)C(F)(F)F)c3)cc(N3CC(c4ccc5c(c4)c4cnccc4n5-c4ccccc4)C3)c2)c1)C(F)(F)F
InChIInChI=1S/C42H27F6N3O2/c43-41(44,45)39(52)28-8-4-6-25(16-28)30-18-31(26-7-5-9-29(17-26)40(53)42(46,47)48)20-34(19-30)50-23-32(24-50)27-12-13-37-35(21-27)36-22-49-15-14-38(36)51(37)33-10-2-1-3-11-33/h1-22,32H,23-24H2
InChIKeyATIGLMQIYGSUDL-UHFFFAOYSA-N
XLogP10.61
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.69
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone with MolForge

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Related Compounds

8-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-5-phenylpyrido[4,3-b]indole
CID 118968815
5-phenyl-8-[9-(3-phenylphenyl)pyrido[3,4-b]indol-6-yl]pyrido[4,3-b]indole
CID 90336649
5-phenyl-8-[3-[6-phenyl-2-(3-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]pyrido[4,3-b]indole
CID 118968813
8-phenyl-5-[4-[5-[4-(8-phenylpyrido[4,3-b]indol-5-yl)phenyl]-3-pyridinyl]phenyl]pyrido[4,3-b]indole
CID 59372042
5-(3-carbazol-9-ylphenyl)-8-phenylpyrido[4,3-b]indole
CID 170060228
5-phenyl-8-[6-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]pyrimidin-4-yl]pyrido[4,3-b]indole
CID 118604238
5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
CID 118968780
8-(9,10-diphenylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 88879814
8-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 70661016
8-(4-bromophenyl)-5-phenylpyrido[4,3-b]indole
CID 70663911
5-phenyl-8-[10-[3-(4-phenyl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]anthracen-9-yl]pyrido[4,3-b]indole
CID 118968783
3-cyclopropyl-6-[6-cyclopropyl-9-[3-[3-cyclopropyl-6-(6-cyclopropyl-9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 159486702

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone (CID 157224031) is 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone is O=C(c1cccc(-c2cc(-c3cccc(C(=O)C(F)(F)F)c3)cc(N3CC(c4ccc5c(c4)c4cnccc4n5-c4ccccc4)C3)c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
The InChIKey is ATIGLMQIYGSUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27F6N3O2/c43-41(44,45)39(52)28-8-4-6-25(16-28)30-18-31(26-7-5-9-29(17-26)40(53)42(46,47)48)20-34(19-30)50-23-32(24-50)27-12-13-37-35(21-27)36-22-49-15-14-38(36)51(37)33-10-2-1-3-11-33/h1-22,32H,23-24H2.
What are the key properties of 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?
2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone has a molecular weight of 719.69 g/mol, XLogP of 10.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[3-[3-(5-phenylpyrido[4,3-b]indol-8-yl)azetidin-1-yl]-5-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 157224031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).