[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid

C18H20F3N3O5 — CID 155866848

IUPAC[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c1CC(CO)N(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O3.C2HF3O2/c1-18-9-17-13-7-19(12(8-20)5-14(13)18)6-11-2-3-15-16(4-11)22-10-21-15;3-2(4,5)1(6)7/h2-4,9,12,20H,5-8,10H2,1H3;(H,6,7)
InChIKeyVMNJTWBMBMFXPJ-UHFFFAOYSA-N
MW415.37 g/mol
LogP1.70
Rot. Bonds3

About [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid

[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 155866848) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID155866848
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c1CC(CO)N(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O3.C2HF3O2/c1-18-9-17-13-7-19(12(8-20)5-14(13)18)6-11-2-3-15-16(4-11)22-10-21-15;3-2(4,5)1(6)7/h2-4,9,12,20H,5-8,10H2,1H3;(H,6,7)
InChIKeyVMNJTWBMBMFXPJ-UHFFFAOYSA-N
XLogP1.70
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-6-(methoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155866769
5-(1,3-benzodioxol-5-ylmethyl)-N,N,1-trimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851898
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
[6-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155866633
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
(7R)-5-(1,3-benzodioxol-5-ylmethyl)-N-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide
CID 124806479
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155827597
(2R,3aS,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843414
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid (CID 155866848) is [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid is Cn1cnc2c1CC(CO)N(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is VMNJTWBMBMFXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3.C2HF3O2/c1-18-9-17-13-7-19(12(8-20)5-14(13)18)6-11-2-3-15-16(4-11)22-10-21-15;3-2(4,5)1(6)7/h2-4,9,12,20H,5-8,10H2,1H3;(H,6,7).
What are the key properties of [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid?
[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 415.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).