(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

C25H21F5N4O4 — CID 167344142

IUPAC(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
SMILESCCc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2
InChIInChI=1S/C25H21F5N4O4/c1-2-16-21(32-23(35)33-11-24-8-15(37-12-24)9-34(24)22(16)33)36-10-13-5-17(26)20(18(27)6-13)38-14-3-4-31-19(7-14)25(28,29)30/h3-7,15H,2,8-12H2,1H3/t15-,24+/m0/s1
InChIKeyVMHYGBMHAZJQMD-IZHWHUGBSA-N
MW536.46 g/mol
LogP4.23
Rot. Bonds6

About (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

(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 (PubChem CID 167344142) has the molecular formula C25H21F5N4O4 and a molecular weight of 536.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167344142
Molecular FormulaC25H21F5N4O4
Molecular Weight536.46 g/mol
Exact Mass536.15
IUPAC Name(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
SMILESCCc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2
InChIInChI=1S/C25H21F5N4O4/c1-2-16-21(32-23(35)33-11-24-8-15(37-12-24)9-34(24)22(16)33)36-10-13-5-17(26)20(18(27)6-13)38-14-3-4-31-19(7-14)25(28,29)30/h3-7,15H,2,8-12H2,1H3/t15-,24+/m0/s1
InChIKeyVMHYGBMHAZJQMD-IZHWHUGBSA-N
XLogP4.23
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
CID 123657518
(3R)-12-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,12-dien-14-one
CID 176550176
(2S)-7-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-13-oxa-4,6,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-6,8-dien-5-one
CID 176747920
(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246
CID 174039838
CID 174039838
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-1,5,7-triazatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4-dien-6-one
CID 176747845
13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 175791423
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
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
(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 139313240

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2.
What is the InChIKey of (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?
The InChIKey is VMHYGBMHAZJQMD-IZHWHUGBSA-N. The full InChI is InChI=1S/C25H21F5N4O4/c1-2-16-21(32-23(35)33-11-24-8-15(37-12-24)9-34(24)22(16)33)36-10-13-5-17(26)20(18(27)6-13)38-14-3-4-31-19(7-14)25(28,29)30/h3-7,15H,2,8-12H2,1H3/t15-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167344142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).