(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

C20H25F3N4O2 — CID 175664204

IUPAC(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
SMILESC[C@H]1Cn2nc(C34CC(C(C)(C)O)(C3)C4)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C20H25F3N4O2/c1-11-7-26-12(13-6-24-15(27(11)13)17(4,29)20(21,22)23)5-14(25-26)18-8-19(9-18,10-18)16(2,3)28/h5-6,11,28-29H,7-10H2,1-4H3/t11-,17+,18?,19?/m0/s1
InChIKeyIDNHHTMFBQSGLQ-VIWGLMQHSA-N
MW410.44 g/mol
LogP3.28
Rot. Bonds3

About (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

(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 (PubChem CID 175664204) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175664204
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name(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
SMILESC[C@H]1Cn2nc(C34CC(C(C)(C)O)(C3)C4)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C20H25F3N4O2/c1-11-7-26-12(13-6-24-15(27(11)13)17(4,29)20(21,22)23)5-14(25-26)18-8-19(9-18,10-18)16(2,3)28/h5-6,11,28-29H,7-10H2,1-4H3/t11-,17+,18?,19?/m0/s1
InChIKeyIDNHHTMFBQSGLQ-VIWGLMQHSA-N
XLogP3.28
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
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
(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
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
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
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
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
(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
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1Cn2nc(C34CC(C(C)(C)O)(C3)C4)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (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?
The InChIKey is IDNHHTMFBQSGLQ-VIWGLMQHSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-11-7-26-12(13-6-24-15(27(11)13)17(4,29)20(21,22)23)5-14(25-26)18-8-19(9-18,10-18)16(2,3)28/h5-6,11,28-29H,7-10H2,1-4H3/t11-,17+,18?,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.44 g/mol, XLogP of 3.28, 3 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)-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 is sourced from PubChem (CID 175664204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).