1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone

C23H22F3N5O4 — CID 118270908

IUPAC1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)N1CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)35-18-4-2-17(3-5-18)34-13-21(32)30-8-7-15-10-31(12-16(15)11-30)22(33)14-1-6-19-20(9-14)28-29-27-19/h1-6,9,15-16H,7-8,10-13H2,(H,27,28,29)/t15-,16-/m0/s1
InChIKeyFJPAPIOEXPORCS-HOTGVXAUSA-N
MW489.45 g/mol
LogP2.86
Rot. Bonds5

About 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone

1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone (PubChem CID 118270908) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
PubChem CID118270908
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)N1CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)35-18-4-2-17(3-5-18)34-13-21(32)30-8-7-15-10-31(12-16(15)11-30)22(33)14-1-6-19-20(9-14)28-29-27-19/h1-6,9,15-16H,7-8,10-13H2,(H,27,28,29)/t15-,16-/m0/s1
InChIKeyFJPAPIOEXPORCS-HOTGVXAUSA-N
XLogP2.86
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone with MolForge

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Related Compounds

[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270177
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118555929
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate
CID 139458673
2-(4-chlorophenoxy)-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 55862457
(E)-1-[(3aR,8aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(3,5-dichlorophenyl)prop-2-en-1-one
CID 118270496
(E)-1-[2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139458466
[(3aR,6aR)-5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270806
2H-benzotriazol-5-yl-[5-[5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 139458758
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The IUPAC name of 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone (CID 118270908) is 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone is O=C(COc1ccc(OC(F)(F)F)cc1)N1CC[C@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The InChIKey is FJPAPIOEXPORCS-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)35-18-4-2-17(3-5-18)34-13-21(32)30-8-7-15-10-31(12-16(15)11-30)22(33)14-1-6-19-20(9-14)28-29-27-19/h1-6,9,15-16H,7-8,10-13H2,(H,27,28,29)/t15-,16-/m0/s1.
What are the key properties of 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone has a molecular weight of 489.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone is sourced from PubChem (CID 118270908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).