(3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C16H22F3N3O3 — CID 163306146

IUPAC(3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1nc(C(F)(F)F)ncc1CN1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C16H22F3N3O3/c1-10-11(7-20-14(21-10)16(17,18)19)8-22-4-2-15(3-5-22)6-12(23)13(24)9-25-15/h7,12-13,23-24H,2-6,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyOLYGQZVSQDZTPW-OLZOCXBDSA-N
MW361.36 g/mol
LogP1.28
Rot. Bonds2

About (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 163306146) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID163306146
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name(3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESCc1nc(C(F)(F)F)ncc1CN1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C16H22F3N3O3/c1-10-11(7-20-14(21-10)16(17,18)19)8-22-4-2-15(3-5-22)6-12(23)13(24)9-25-15/h7,12-13,23-24H,2-6,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyOLYGQZVSQDZTPW-OLZOCXBDSA-N
XLogP1.28
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol 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 (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 163306146) is (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is Cc1nc(C(F)(F)F)ncc1CN1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2.
What is the InChIKey of (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is OLYGQZVSQDZTPW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-10-11(7-20-14(21-10)16(17,18)19)8-22-4-2-15(3-5-22)6-12(23)13(24)9-25-15/h7,12-13,23-24H,2-6,8-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 361.36 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 163306146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).