(3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

C25H22F4N4O2 — CID 146047813

IUPAC(3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccc(F)cc2C(F)(F)F)NC[C@H]4O)cc1
InChIInChI=1S/C25H22F4N4O2/c1-24(2,35)14-5-3-13(4-6-14)18-9-10-20-31-22-19(34)12-30-21(23(22)33(20)32-18)16-8-7-15(26)11-17(16)25(27,28)29/h3-11,19,21,30,34-35H,12H2,1-2H3/t19-,21+/m1/s1
InChIKeyOZPCTUWRCRALFV-CTNGQTDRSA-N
MW486.47 g/mol
LogP4.51
Rot. Bonds3

About (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

(3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 146047813) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

Compound Name(3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID146047813
Molecular FormulaC25H22F4N4O2
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name(3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccc(F)cc2C(F)(F)F)NC[C@H]4O)cc1
InChIInChI=1S/C25H22F4N4O2/c1-24(2,35)14-5-3-13(4-6-14)18-9-10-20-31-22-19(34)12-30-21(23(22)33(20)32-18)16-8-7-15(26)11-17(16)25(27,28)29/h3-11,19,21,30,34-35H,12H2,1-2H3/t19-,21+/m1/s1
InChIKeyOZPCTUWRCRALFV-CTNGQTDRSA-N
XLogP4.51
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol with MolForge

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Related Compounds

[8-Amino-6-morpholin-4-yl-3-[[2-piperidin-4-yl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-b]pyridazin-2-yl]methanol
CID 121426270
[4-[6-[(3-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 122179543
[8-Amino-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl]methanol;sulfuric acid
CID 134150384
(S)-2-(3-(4-(hydroxymethyl)phenyl)imidazo[1,2-b]pyridazin-6-ylamino)-3-methylbutan-1-ol
CID 44580312
[4-[6-[(4-Fluorophenyl) methylamino] imidazo[1,2-b]pyridazin-3-yl]phenyl] methanol
CID 58857808
[3-Methyl-1-phenyl-6-(4-piperazin-1-ylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanol
CID 58483597
1-[[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-ol
CID 71187132
1-[[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-4-ol
CID 71187331
[4-[4-amino-7-[(3R)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
CID 71187346
3-[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol
CID 71187352
[4-(4-Amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methylphenyl]methanol
CID 71187515
[4-(4-Amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol
CID 90389026

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The IUPAC name of (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 146047813) is (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.
What is the SMILES notation for (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The canonical SMILES for (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is CC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)[C@H](c2ccc(F)cc2C(F)(F)F)NC[C@H]4O)cc1.
What is the InChIKey of (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is OZPCTUWRCRALFV-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c1-24(2,35)14-5-3-13(4-6-14)18-9-10-20-31-22-19(34)12-30-21(23(22)33(20)32-18)16-8-7-15(26)11-17(16)25(27,28)29/h3-11,19,21,30,34-35H,12H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
(3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 486.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-12-[4-(2-hydroxypropan-2-yl)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 146047813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).