2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

C23H23F3N6O3 — CID 140922049

IUPAC2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)NNN2)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3cccc(OCC(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)11-35-20-3-1-2-18(27-20)22(34)32-9-15-13-7-31(8-14(13)16(15)10-32)21(33)12-4-5-17-19(6-12)29-30-28-17/h1-6,13-16,28-30H,7-11H2/t13-,14+,15+,16-
InChIKeyFBDCHBLMEWFARX-SYMSYNOKSA-N
MW488.47 g/mol
LogP2.37
Rot. Bonds4

About 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (PubChem CID 140922049) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
PubChem CID140922049
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)NNN2)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3cccc(OCC(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)11-35-20-3-1-2-18(27-20)22(34)32-9-15-13-7-31(8-14(13)16(15)10-32)21(33)12-4-5-17-19(6-12)29-30-28-17/h1-6,13-16,28-30H,7-11H2/t13-,14+,15+,16-
InChIKeyFBDCHBLMEWFARX-SYMSYNOKSA-N
XLogP2.37
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone with MolForge

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Related Compounds

2,3-dihydro-1H-benzotriazol-5-yl-[(2S,6R)-9-[6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 155767011
[(2S,6R)-9-[6-cyclopropyl-5-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone
CID 155766961
[(2R,6S)-9-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone
CID 155766972
4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]morpholine-2-carboxylic acid
CID 120526153
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 128982593
2H-benzotriazol-5-yl-[(1S,2S,6R,7R)-9-[5-bromo-2-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111496
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
CID 147490218
2-phenyl-2-[4-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]piperazin-1-yl]acetonitrile
CID 75421843
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 97097008
2H-benzotriazol-5-yl-[(1R,2R,6S,7S)-9-[5-(oxan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111673
(3-fluoro-4-methylphenyl)-[4-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 55879030
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (CID 140922049) is 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is O=C(c1ccc2c(c1)NNN2)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3cccc(OCC(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The InChIKey is FBDCHBLMEWFARX-SYMSYNOKSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c24-23(25,26)11-35-20-3-1-2-18(27-20)22(34)32-9-15-13-7-31(8-14(13)16(15)10-32)21(33)12-4-5-17-19(6-12)29-30-28-17/h1-6,13-16,28-30H,7-11H2/t13-,14+,15+,16-.
What are the key properties of 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone has a molecular weight of 488.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is sourced from PubChem (CID 140922049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).