[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

C13H16F3N3O2 — CID 154821077

IUPAC[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1CC2OCCN(c3ccnc(C(F)(F)F)n3)[C@H]2C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)12-17-2-1-11(18-12)19-3-4-21-10-6-8(7-20)5-9(10)19/h1-2,8-10,20H,3-7H2/t8-,9+,10?/m1/s1
InChIKeySSVZJIRTJHALGZ-ZDGBYWQASA-N
MW303.28 g/mol
LogP1.47
Rot. Bonds2

About [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 154821077) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID154821077
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1CC2OCCN(c3ccnc(C(F)(F)F)n3)[C@H]2C1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)12-17-2-1-11(18-12)19-3-4-21-10-6-8(7-20)5-9(10)19/h1-2,8-10,20H,3-7H2/t8-,9+,10?/m1/s1
InChIKeySSVZJIRTJHALGZ-ZDGBYWQASA-N
XLogP1.47
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 154821077) is [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is OC[C@H]1CC2OCCN(c3ccnc(C(F)(F)F)n3)[C@H]2C1.
What is the InChIKey of [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is SSVZJIRTJHALGZ-ZDGBYWQASA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)12-17-2-1-11(18-12)19-3-4-21-10-6-8(7-20)5-9(10)19/h1-2,8-10,20H,3-7H2/t8-,9+,10?/m1/s1.
What are the key properties of [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 303.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 154821077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).