(2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol

C14H12F6N4O — CID 167497549

IUPAC(2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol
SMILESC[C@@H]1Cn2nc(C(F)(F)F)cc2-c2cnnc([C@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C14H12F6N4O/c1-6-5-24-8(3-9(23-24)13(15,16)17)7-4-21-22-11(10(6)7)12(2,25)14(18,19)20/h3-4,6,25H,5H2,1-2H3/t6-,12+/m1/s1
InChIKeyGIXKPFDNOUAEKI-INWYIAFRSA-N
MW366.27 g/mol
LogP3.25
Rot. Bonds1

About (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol

(2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol (PubChem CID 167497549) has the molecular formula C14H12F6N4O and a molecular weight of 366.27 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol
PubChem CID167497549
Molecular FormulaC14H12F6N4O
Molecular Weight366.27 g/mol
Exact Mass366.09
IUPAC Name(2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol
SMILESC[C@@H]1Cn2nc(C(F)(F)F)cc2-c2cnnc([C@](C)(O)C(F)(F)F)c21
InChIInChI=1S/C14H12F6N4O/c1-6-5-24-8(3-9(23-24)13(15,16)17)7-4-21-22-11(10(6)7)12(2,25)14(18,19)20/h3-4,6,25H,5H2,1-2H3/t6-,12+/m1/s1
InChIKeyGIXKPFDNOUAEKI-INWYIAFRSA-N
XLogP3.25
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol with MolForge

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Related Compounds

3-[(8S)-8-methyl-10-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-4-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 167497461
(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
(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
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 39891621
2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-ol
CID 178058442
1-cyclopropyl-5-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carbonyl]pyrazole-3-carbonitrile
CID 153311271
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
(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-[(4R)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-6-yl]methanone
CID 153311207
2-methyl-1-[(4S)-4-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]propan-2-ol
CID 175664181
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-(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol (CID 167497549) is (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol is C[C@@H]1Cn2nc(C(F)(F)F)cc2-c2cnnc([C@](C)(O)C(F)(F)F)c21.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol?
The InChIKey is GIXKPFDNOUAEKI-INWYIAFRSA-N. The full InChI is InChI=1S/C14H12F6N4O/c1-6-5-24-8(3-9(23-24)13(15,16)17)7-4-21-22-11(10(6)7)12(2,25)14(18,19)20/h3-4,6,25H,5H2,1-2H3/t6-,12+/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol has a molecular weight of 366.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[(8S)-8-methyl-4-(trifluoromethyl)-5,6,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-10-yl]propan-2-ol is sourced from PubChem (CID 167497549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).