(4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C24H31F3N4O5 — CID 146386949

IUPAC(4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-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(Oc4ccc(C(F)(F)F)c(N5CCOCC5)c4)CC3)C[C@H]2N1
InChIInChI=1S/C24H31F3N4O5/c25-24(26,27)18-2-1-17(13-20(18)29-9-11-34-12-10-29)36-16-3-6-30(7-4-16)23(33)31-8-5-21-19(14-31)28-22(32)15-35-21/h1-2,13,16,19,21H,3-12,14-15H2,(H,28,32)/t19-,21+/m1/s1
InChIKeyVNBBGYRZFPXETK-CTNGQTDRSA-N
MW512.53 g/mol
LogP2.09
Rot. Bonds3

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

(4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 146386949) has the molecular formula C24H31F3N4O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID146386949
Molecular FormulaC24H31F3N4O5
Molecular Weight512.53 g/mol
Exact Mass512.22
IUPAC Name(4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-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(Oc4ccc(C(F)(F)F)c(N5CCOCC5)c4)CC3)C[C@H]2N1
InChIInChI=1S/C24H31F3N4O5/c25-24(26,27)18-2-1-17(13-20(18)29-9-11-34-12-10-29)36-16-3-6-30(7-4-16)23(33)31-8-5-21-19(14-31)28-22(32)15-35-21/h1-2,13,16,19,21H,3-12,14-15H2,(H,28,32)/t19-,21+/m1/s1
InChIKeyVNBBGYRZFPXETK-CTNGQTDRSA-N
XLogP2.09
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 146386949) is (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-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-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-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(Oc4ccc(C(F)(F)F)c(N5CCOCC5)c4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VNBBGYRZFPXETK-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H31F3N4O5/c25-24(26,27)18-2-1-17(13-20(18)29-9-11-34-12-10-29)36-16-3-6-30(7-4-16)23(33)31-8-5-21-19(14-31)28-22(32)15-35-21/h1-2,13,16,19,21H,3-12,14-15H2,(H,28,32)/t19-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 512.53 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[3-morpholin-4-yl-4-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 146386949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).