(4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C19H21ClF3N3O4 — CID 146389984

IUPAC(4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4cc(C(F)(F)F)ccc4Cl)C3)C[C@H]2N1
InChIInChI=1S/C19H21ClF3N3O4/c20-13-2-1-11(19(21,22)23)7-16(13)30-12-3-5-25(8-12)18(28)26-6-4-15-14(9-26)24-17(27)10-29-15/h1-2,7,12,14-15H,3-6,8-10H2,(H,24,27)/t12?,14-,15+/m1/s1
InChIKeyAZAZZFQLJXJUCC-UCWKZMIHSA-N
MW447.84 g/mol
LogP2.52
Rot. Bonds2

About (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146389984) has the molecular formula C19H21ClF3N3O4 and a molecular weight of 447.84 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146389984
Molecular FormulaC19H21ClF3N3O4
Molecular Weight447.84 g/mol
Exact Mass447.12
IUPAC Name(4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4cc(C(F)(F)F)ccc4Cl)C3)C[C@H]2N1
InChIInChI=1S/C19H21ClF3N3O4/c20-13-2-1-11(19(21,22)23)7-16(13)30-12-3-5-25(8-12)18(28)26-6-4-15-14(9-26)24-17(27)10-29-15/h1-2,7,12,14-15H,3-6,8-10H2,(H,24,27)/t12?,14-,15+/m1/s1
InChIKeyAZAZZFQLJXJUCC-UCWKZMIHSA-N
XLogP2.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146389984) is (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(Oc4cc(C(F)(F)F)ccc4Cl)C3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is AZAZZFQLJXJUCC-UCWKZMIHSA-N. The full InChI is InChI=1S/C19H21ClF3N3O4/c20-13-2-1-11(19(21,22)23)7-16(13)30-12-3-5-25(8-12)18(28)26-6-4-15-14(9-26)24-17(27)10-29-15/h1-2,7,12,14-15H,3-6,8-10H2,(H,24,27)/t12?,14-,15+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 447.84 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[2-chloro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146389984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).