(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol

C15H16F6N4O2 — CID 167319587

IUPAC(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol
SMILESC[C@H]1Cn2nc([C@@](C)(O)C(F)(F)F)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H16F6N4O2/c1-7-6-24-8(4-10(23-24)12(2,26)14(16,17)18)9-5-22-11(25(7)9)13(3,27)15(19,20)21/h4-5,7,26-27H,6H2,1-3H3/t7-,12+,13+/m0/s1
InChIKeyXLNDTJUMUOCFBK-HAGUPOPPSA-N
MW398.31 g/mol
LogP2.86
Rot. Bonds2

About (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol

(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol (PubChem CID 167319587) has the molecular formula C15H16F6N4O2 and a molecular weight of 398.31 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol
PubChem CID167319587
Molecular FormulaC15H16F6N4O2
Molecular Weight398.31 g/mol
Exact Mass398.12
IUPAC Name(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol
SMILESC[C@H]1Cn2nc([C@@](C)(O)C(F)(F)F)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H16F6N4O2/c1-7-6-24-8(4-10(23-24)12(2,26)14(16,17)18)9-5-22-11(25(7)9)13(3,27)15(19,20)21/h4-5,7,26-27H,6H2,1-3H3/t7-,12+,13+/m0/s1
InChIKeyXLNDTJUMUOCFBK-HAGUPOPPSA-N
XLogP2.86
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497418
(2R)-1,1,1-trifluoro-2-[(7S)-11-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]propan-2-ol
CID 175664204
1-[4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]piperidin-1-yl]ethanone
CID 167319536
(2R)-2-[(7S)-11-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497448
4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 167497428
1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone
CID 167319539
1-[2-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]ethyl]cyclopropane-1-carbonitrile
CID 167319523
(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167319542
3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 167497532
4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
CID 167497537
(4-fluorophenyl)-[3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]azetidin-1-yl]methanone
CID 167319551
1,1,1,3,3,3-hexafluoro-2-[(8S)-8-methyl-10-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]propan-2-ol
CID 167319606

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol (CID 167319587) is (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol is C[C@H]1Cn2nc([C@@](C)(O)C(F)(F)F)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol?
The InChIKey is XLNDTJUMUOCFBK-HAGUPOPPSA-N. The full InChI is InChI=1S/C15H16F6N4O2/c1-7-6-24-8(4-10(23-24)12(2,26)14(16,17)18)9-5-22-11(25(7)9)13(3,27)15(19,20)21/h4-5,7,26-27H,6H2,1-3H3/t7-,12+,13+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol has a molecular weight of 398.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol is sourced from PubChem (CID 167319587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).