6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C21H15F5N4O2 — CID 135126072

IUPAC6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3COC(N)=N4)c2)nc1
InChIInChI=1S/C21H15F5N4O2/c22-15-3-1-11(6-16(23)17-4-2-12(7-27)8-29-17)5-13(15)20-10-32-18(21(24,25)26)14(20)9-31-19(28)30-20/h1-6,8,14,18H,9-10H2,(H2,28,30)/b16-6-/t14-,18+,20-/m1/s1
InChIKeyBCOHSRWZBPAAFJ-XOYQDKGISA-N
MW450.37 g/mol
LogP3.68
Rot. Bonds3

About 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135126072) has the molecular formula C21H15F5N4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135126072
Molecular FormulaC21H15F5N4O2
Molecular Weight450.37 g/mol
Exact Mass450.11
IUPAC Name6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3COC(N)=N4)c2)nc1
InChIInChI=1S/C21H15F5N4O2/c22-15-3-1-11(6-16(23)17-4-2-12(7-27)8-29-17)5-13(15)20-10-32-18(21(24,25)26)14(20)9-31-19(28)30-20/h1-6,8,14,18H,9-10H2,(H2,28,30)/b16-6-/t14-,18+,20-/m1/s1
InChIKeyBCOHSRWZBPAAFJ-XOYQDKGISA-N
XLogP3.68
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135126072) is 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3COC(N)=N4)c2)nc1.
What is the InChIKey of 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is BCOHSRWZBPAAFJ-XOYQDKGISA-N. The full InChI is InChI=1S/C21H15F5N4O2/c22-15-3-1-11(6-16(23)17-4-2-12(7-27)8-29-17)5-13(15)20-10-32-18(21(24,25)26)14(20)9-31-19(28)30-20/h1-6,8,14,18H,9-10H2,(H2,28,30)/b16-6-/t14-,18+,20-/m1/s1.
What are the key properties of 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 450.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(4aR,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135126072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).