(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

C23H19F5N4O4 — CID 176550176

About (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

(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 (PubChem CID 176550176) has the molecular formula C23H19F5N4O4 and a molecular weight of 510.42 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 176550176
• Molecular Formula: C23H19F5N4O4
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.13
• IUPAC Name: (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
• SMILES: O=c1nc(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1C[C@@H]1COCCN1C2
• InChI: InChI=1S/C23H19F5N4O4/c24-17-5-13(6-18(25)21(17)36-16-1-2-29-19(8-16)23(26,27)28)11-35-20-7-14-9-31-3-4-34-12-15(31)10-32(14)22(33)30-20/h1-2,5-8,15H,3-4,9-12H2/t15-/m1/s1
• InChIKey: BBPKUVNCZXUHOR-OAHLLOKOSA-N
• XLogP: 3.52
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=c1nc(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1C[C@@H]1COCCN1C2.

What is the InChIKey of (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?

The InChIKey is BBPKUVNCZXUHOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19F5N4O4/c24-17-5-13(6-18(25)21(17)36-16-1-2-29-19(8-16)23(26,27)28)11-35-20-7-14-9-31-3-4-34-12-15(31)10-32(14)22(33)30-20/h1-2,5-8,15H,3-4,9-12H2/t15-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 510.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 176550176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).