(4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C20H25F3N4O3 — CID 139517534

IUPAC(4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCN(C(c4ccccc4)C(F)(F)F)CC3)C[C@H]2N1
InChIInChI=1S/C20H25F3N4O3/c21-20(22,23)18(14-4-2-1-3-5-14)25-8-10-26(11-9-25)19(29)27-7-6-16-15(12-27)24-17(28)13-30-16/h1-5,15-16,18H,6-13H2,(H,24,28)/t15-,16?,18?/m1/s1
InChIKeyYFJBSDNHOQLNFF-KLHKWILBSA-N
MW426.44 g/mol
LogP1.62
Rot. Bonds2

About (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139517534) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139517534
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name(4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCN(C(c4ccccc4)C(F)(F)F)CC3)C[C@H]2N1
InChIInChI=1S/C20H25F3N4O3/c21-20(22,23)18(14-4-2-1-3-5-14)25-8-10-26(11-9-25)19(29)27-7-6-16-15(12-27)24-17(28)13-30-16/h1-5,15-16,18H,6-13H2,(H,24,28)/t15-,16?,18?/m1/s1
InChIKeyYFJBSDNHOQLNFF-KLHKWILBSA-N
XLogP1.62
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139517534) is (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CCN(C(c4ccccc4)C(F)(F)F)CC3)C[C@H]2N1.
What is the InChIKey of (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is YFJBSDNHOQLNFF-KLHKWILBSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c21-20(22,23)18(14-4-2-1-3-5-14)25-8-10-26(11-9-25)19(29)27-7-6-16-15(12-27)24-17(28)13-30-16/h1-5,15-16,18H,6-13H2,(H,24,28)/t15-,16?,18?/m1/s1.
What are the key properties of (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 426.44 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139517534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).