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

C25H19F3N4O4 — CID 175853028

IUPAC2-[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
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccccc1COc1cc2n(c(=O)n1)C[C@]13CO[C@H](CN21)C3
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)17-5-6-20(16(7-17)10-29)36-19-4-2-1-3-15(19)12-34-21-8-22-31(23(33)30-21)13-24-9-18(35-14-24)11-32(22)24/h1-8,18H,9,11-14H2/t18-,24+/m0/s1
InChIKeyHOFZLVHCIFPTJW-MHECFPHRSA-N
MW496.45 g/mol
LogP3.87
Rot. Bonds5

About 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

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 (PubChem CID 175853028) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175853028
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name2-[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
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccccc1COc1cc2n(c(=O)n1)C[C@]13CO[C@H](CN21)C3
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)17-5-6-20(16(7-17)10-29)36-19-4-2-1-3-15(19)12-34-21-8-22-31(23(33)30-21)13-24-9-18(35-14-24)11-32(22)24/h1-8,18H,9,11-14H2/t18-,24+/m0/s1
InChIKeyHOFZLVHCIFPTJW-MHECFPHRSA-N
XLogP3.87
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(C(F)(F)F)ccc1Oc1ccccc1COc1cc2n(c(=O)n1)C[C@]13CO[C@H](CN21)C3.
What is the InChIKey of 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?
The InChIKey is HOFZLVHCIFPTJW-MHECFPHRSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c26-25(27,28)17-5-6-20(16(7-17)10-29)36-19-4-2-1-3-15(19)12-34-21-8-22-31(23(33)30-21)13-24-9-18(35-14-24)11-32(22)24/h1-8,18H,9,11-14H2/t18-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175853028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).