(3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol

C16H22F3N3O2 — CID 89389850

IUPAC(3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N3O2/c1-5-12(24-4)14(23)11(3)8-10(2)9-21-15-20-7-6-13(22-15)16(17,18)19/h5-8,11-12,14,23H,1,9H2,2-4H3,(H,20,21,22)/b10-8+/t11-,12+,14+/m1/s1
InChIKeyMMCDLOPQXBDQHG-BFFPPAGTSA-N
MW345.37 g/mol
LogP3.05
Rot. Bonds8

About (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol

(3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol (PubChem CID 89389850) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol
PubChem CID89389850
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name(3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)CNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N3O2/c1-5-12(24-4)14(23)11(3)8-10(2)9-21-15-20-7-6-13(22-15)16(17,18)19/h5-8,11-12,14,23H,1,9H2,2-4H3,(H,20,21,22)/b10-8+/t11-,12+,14+/m1/s1
InChIKeyMMCDLOPQXBDQHG-BFFPPAGTSA-N
XLogP3.05
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol (CID 89389850) is (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)CNc1nccc(C(F)(F)F)n1.
What is the InChIKey of (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol?
The InChIKey is MMCDLOPQXBDQHG-BFFPPAGTSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-5-12(24-4)14(23)11(3)8-10(2)9-21-15-20-7-6-13(22-15)16(17,18)19/h5-8,11-12,14,23H,1,9H2,2-4H3,(H,20,21,22)/b10-8+/t11-,12+,14+/m1/s1.
What are the key properties of (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol?
(3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol has a molecular weight of 345.37 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6E)-3-methoxy-5,7-dimethyl-8-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]octa-1,6-dien-4-ol is sourced from PubChem (CID 89389850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).