(1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one

C25H22F3N3O4 — CID 167344075

IUPAC(1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
SMILESO=c1nc(OCCc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)cc2n1C[C@]13CO[C@H](CN21)C3
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)17-2-1-3-19(10-17)35-18-6-4-16(5-7-18)8-9-33-21-11-22-30(23(32)29-21)14-24-12-20(34-15-24)13-31(22)24/h1-7,10-11,20H,8-9,12-15H2/t20-,24+/m0/s1
InChIKeyHOSJUUBOWKZFMF-GBXCKJPGSA-N
MW485.46 g/mol
LogP4.04
Rot. Bonds6

About (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one

(1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one (PubChem CID 167344075) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Name(1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
PubChem CID167344075
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name(1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
SMILESO=c1nc(OCCc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)cc2n1C[C@]13CO[C@H](CN21)C3
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)17-2-1-3-19(10-17)35-18-6-4-16(5-7-18)8-9-33-21-11-22-30(23(32)29-21)14-24-12-20(34-15-24)13-31(22)24/h1-7,10-11,20H,8-9,12-15H2/t20-,24+/m0/s1
InChIKeyHOSJUUBOWKZFMF-GBXCKJPGSA-N
XLogP4.04
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one with MolForge

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Related Compounds

3-[2-fluoro-4-[[(1S,11R)-4-oxo-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-6-yl]oxymethyl]phenoxy]-5-(trifluoromethyl)benzonitrile
CID 167343948
2-[2-[[(1R,11S)-4-oxo-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-6-yl]oxymethyl]phenoxy]-5-(trifluoromethyl)benzonitrile
CID 175853028
11-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-6-methyl-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 167344176
5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 167344066
11-[[3,5-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-ethyl-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 167344142
5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 71241130
6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine
CID 67775433
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
2,2-diethyl-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 66367022
4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one
CID 4035854
6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one
CID 156704492

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
The IUPAC name of (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one (CID 167344075) is (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one.
What is the SMILES notation for (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
The canonical SMILES for (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one is O=c1nc(OCCc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)cc2n1C[C@]13CO[C@H](CN21)C3.
What is the InChIKey of (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
The InChIKey is HOSJUUBOWKZFMF-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-25(27,28)17-2-1-3-19(10-17)35-18-6-4-16(5-7-18)8-9-33-21-11-22-30(23(32)29-21)14-24-12-20(34-15-24)13-31(22)24/h1-7,10-11,20H,8-9,12-15H2/t20-,24+/m0/s1.
What are the key properties of (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
(1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one has a molecular weight of 485.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 167344075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).