[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate

C22H27F3N2O4 — CID 170611669

IUPAC[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
SMILESCC(C)[C@H]1CO[C@]23CCN(C(=O)OCc4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C22H27F3N2O4/c1-14(2)18-13-31-21-9-10-26(11-17(21)7-8-19(28)27(18)21)20(29)30-12-15-3-5-16(6-4-15)22(23,24)25/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyKZIIHXJLUBMJPQ-DBXWQHBBSA-N
MW440.46 g/mol
LogP4.04
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate

[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate (PubChem CID 170611669) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
PubChem CID170611669
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
SMILESCC(C)[C@H]1CO[C@]23CCN(C(=O)OCc4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C22H27F3N2O4/c1-14(2)18-13-31-21-9-10-26(11-17(21)7-8-19(28)27(18)21)20(29)30-12-15-3-5-16(6-4-15)22(23,24)25/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyKZIIHXJLUBMJPQ-DBXWQHBBSA-N
XLogP4.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate (CID 170611669) is [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate is CC(C)[C@H]1CO[C@]23CCN(C(=O)OCc4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
The InChIKey is KZIIHXJLUBMJPQ-DBXWQHBBSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-14(2)18-13-31-21-9-10-26(11-17(21)7-8-19(28)27(18)21)20(29)30-12-15-3-5-16(6-4-15)22(23,24)25/h3-6,14,17-18H,7-13H2,1-2H3/t17-,18-,21-/m1/s1.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate?
[4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate is sourced from PubChem (CID 170611669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).