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

C25H18F4N4O4 — CID 167343948

IUPAC3-[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
SMILESN#Cc1cc(Oc2ccc(COc3cc4n(c(=O)n3)C[C@@]35CO[C@@H](CN43)C5)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H18F4N4O4/c26-19-5-14(1-2-20(19)37-17-4-15(9-30)3-16(6-17)25(27,28)29)11-35-21-7-22-32(23(34)31-21)12-24-8-18(36-13-24)10-33(22)24/h1-7,18H,8,10-13H2/t18-,24+/m1/s1
InChIKeyRDWZQEQLVHNFGA-KOSHJBKYSA-N
MW514.44 g/mol
LogP4.01
Rot. Bonds5

About 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

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 (PubChem CID 167343948) has the molecular formula C25H18F4N4O4 and a molecular weight of 514.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID167343948
Molecular FormulaC25H18F4N4O4
Molecular Weight514.44 g/mol
Exact Mass514.13
IUPAC Name3-[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
SMILESN#Cc1cc(Oc2ccc(COc3cc4n(c(=O)n3)C[C@@]35CO[C@@H](CN43)C5)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H18F4N4O4/c26-19-5-14(1-2-20(19)37-17-4-15(9-30)3-16(6-17)25(27,28)29)11-35-21-7-22-32(23(34)31-21)12-24-8-18(36-13-24)10-33(22)24/h1-7,18H,8,10-13H2/t18-,24+/m1/s1
InChIKeyRDWZQEQLVHNFGA-KOSHJBKYSA-N
XLogP4.01
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
CID 71243770
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
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
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
(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide
CID 174039851
(9R,12S)-4-[2-[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 167344031
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
3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one
CID 174050315
(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 167344090
7-[[3-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 71243771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(Oc2ccc(COc3cc4n(c(=O)n3)C[C@@]35CO[C@@H](CN43)C5)cc2F)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is RDWZQEQLVHNFGA-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H18F4N4O4/c26-19-5-14(1-2-20(19)37-17-4-15(9-30)3-16(6-17)25(27,28)29)11-35-21-7-22-32(23(34)31-21)12-24-8-18(36-13-24)10-33(22)24/h1-7,18H,8,10-13H2/t18-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 514.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167343948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).