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

C25H23ClF3N3O3 — CID 167344176

IUPAC11-[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
SMILESCC12CCCN1c1cc(OCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(=O)n1C2
InChIInChI=1S/C25H23ClF3N3O3/c1-24-10-2-11-32(24)22-14-21(30-23(33)31(22)15-24)34-12-9-16-3-5-17(6-4-16)35-18-7-8-20(26)19(13-18)25(27,28)29/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyVBVZQSSWPPENJC-UHFFFAOYSA-N
MW505.92 g/mol
LogP5.70
Rot. Bonds6

About 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

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 (PubChem CID 167344176) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID167344176
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name11-[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
SMILESCC12CCCN1c1cc(OCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(=O)n1C2
InChIInChI=1S/C25H23ClF3N3O3/c1-24-10-2-11-32(24)22-14-21(30-23(33)31(22)15-24)34-12-9-16-3-5-17(6-4-16)35-18-7-8-20(26)19(13-18)25(27,28)29/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyVBVZQSSWPPENJC-UHFFFAOYSA-N
XLogP5.70
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 167344136
(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
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 151026627
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462
8-[[4-(3,4-dichlorophenoxy)phenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236672
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
CID 145108456
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-1-ethylpyridin-2-one
CID 67966666
1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one
CID 118481107
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 67775917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCCN1c1cc(OCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc(=O)n1C2.
What is the InChIKey of 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?
The InChIKey is VBVZQSSWPPENJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c1-24-10-2-11-32(24)22-14-21(30-23(33)31(22)15-24)34-12-9-16-3-5-17(6-4-16)35-18-7-8-20(26)19(13-18)25(27,28)29/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 505.92 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167344176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).