(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

C25H24F4N4O4 — CID 167344031

IUPAC(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
SMILESC[C@H]1CN2c3cc(OCCc4ccc(Oc5ccnc(C(F)(F)F)c5)c(F)c4)nc(=O)n3C[C@]2(C)CO1
InChIInChI=1S/C25H24F4N4O4/c1-15-12-33-22-11-21(31-23(34)32(22)13-24(33,2)14-36-15)35-8-6-16-3-4-19(18(26)9-16)37-17-5-7-30-20(10-17)25(27,28)29/h3-5,7,9-11,15H,6,8,12-14H2,1-2H3/t15-,24+/m0/s1
InChIKeyHMDYEHKLNROQNM-IZHWHUGBSA-N
MW520.48 g/mol
LogP4.21
Rot. Bonds6

About (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

(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 (PubChem CID 167344031) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167344031
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Name(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
SMILESC[C@H]1CN2c3cc(OCCc4ccc(Oc5ccnc(C(F)(F)F)c5)c(F)c4)nc(=O)n3C[C@]2(C)CO1
InChIInChI=1S/C25H24F4N4O4/c1-15-12-33-22-11-21(31-23(34)32(22)13-24(33,2)14-36-15)35-8-6-16-3-4-19(18(26)9-16)37-17-5-7-30-20(10-17)25(27,28)29/h3-5,7,9-11,15H,6,8,12-14H2,1-2H3/t15-,24+/m0/s1
InChIKeyHMDYEHKLNROQNM-IZHWHUGBSA-N
XLogP4.21
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN2c3cc(OCCc4ccc(Oc5ccnc(C(F)(F)F)c5)c(F)c4)nc(=O)n3C[C@]2(C)CO1.
What is the InChIKey of (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?
The InChIKey is HMDYEHKLNROQNM-IZHWHUGBSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c1-15-12-33-22-11-21(31-23(34)32(22)13-24(33,2)14-36-15)35-8-6-16-3-4-19(18(26)9-16)37-17-5-7-30-20(10-17)25(27,28)29/h3-5,7,9-11,15H,6,8,12-14H2,1-2H3/t15-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167344031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).