(4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C19H24F3N5O3 — CID 174316962

IUPAC(4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]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(Cc4nccc(C(F)(F)F)n4)CC3)C[C@H]2N1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)15-1-5-23-16(25-15)9-12-2-6-26(7-3-12)18(29)27-8-4-14-13(10-27)24-17(28)11-30-14/h1,5,12-14H,2-4,6-11H2,(H,24,28)/t13-,14+/m1/s1
InChIKeyZHAPYIKKADCLMD-KGLIPLIRSA-N
MW427.43 g/mol
LogP1.46
Rot. Bonds2

About (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 174316962) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID174316962
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name(4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]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(Cc4nccc(C(F)(F)F)n4)CC3)C[C@H]2N1
InChIInChI=1S/C19H24F3N5O3/c20-19(21,22)15-1-5-23-16(25-15)9-12-2-6-26(7-3-12)18(29)27-8-4-14-13(10-27)24-17(28)11-30-14/h1,5,12-14H,2-4,6-11H2,(H,24,28)/t13-,14+/m1/s1
InChIKeyZHAPYIKKADCLMD-KGLIPLIRSA-N
XLogP1.46
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

1-[4-[4-[2-Amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-4-ylmethoxy)ethanone
CID 165401994
(4aR,8aS)-6-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784993
(4aR,8aS)-6-[6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785040
(4aR,8aS)-6-[6-[[2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785044
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785125
(4aR,8aS)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174316908
(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174316910
(4aS,8aR)-6-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174317642
N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72849252
N'-methyl-4-(morpholine-4-carbonyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 112066061
N'-methyl-4-(morpholine-4-carbonyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboximidamide
CID 112066062
4-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119708136

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 174316962) is (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]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(Cc4nccc(C(F)(F)F)n4)CC3)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is ZHAPYIKKADCLMD-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c20-19(21,22)15-1-5-23-16(25-15)9-12-2-6-26(7-3-12)18(29)27-8-4-14-13(10-27)24-17(28)11-30-14/h1,5,12-14H,2-4,6-11H2,(H,24,28)/t13-,14+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 427.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 174316962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).