[(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone

C26H24F3N3O4 — CID 129201926

IUPAC[(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone
SMILESO=C(N1C=C(c2ccc(OC(F)(F)F)cc2)CC=C=N1)N1C[C@H](O)C=C[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H24F3N3O4/c27-26(28,29)36-24-12-8-20(9-13-24)21-7-4-14-30-32(15-21)25(34)31-16-23(33)11-10-22(31)18-35-17-19-5-2-1-3-6-19/h1-6,8-13,15,22-23,33H,7,16-18H2/t22-,23-/m1/s1
InChIKeySVTSVETXSJNZFO-DHIUTWEWSA-N
MW499.49 g/mol
LogP4.71
Rot. Bonds6

About [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone

[(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone (PubChem CID 129201926) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone.

Molecular Properties

Compound Name[(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone
PubChem CID129201926
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name[(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone
SMILESO=C(N1C=C(c2ccc(OC(F)(F)F)cc2)CC=C=N1)N1C[C@H](O)C=C[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H24F3N3O4/c27-26(28,29)36-24-12-8-20(9-13-24)21-7-4-14-30-32(15-21)25(34)31-16-23(33)11-10-22(31)18-35-17-19-5-2-1-3-6-19/h1-6,8-13,15,22-23,33H,7,16-18H2/t22-,23-/m1/s1
InChIKeySVTSVETXSJNZFO-DHIUTWEWSA-N
XLogP4.71
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone with MolForge

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Related Compounds

[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone
CID 129201930
[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
CID 137351499
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
[(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 135013187
3-(phenylmethoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555553
(1-benzylpyrrolidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 53235333
(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
CID 137351996
[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 71784887
1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55739423
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone?
The IUPAC name of [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone (CID 129201926) is [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone.
What is the SMILES notation for [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone?
The canonical SMILES for [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone is O=C(N1C=C(c2ccc(OC(F)(F)F)cc2)CC=C=N1)N1C[C@H](O)C=C[C@@H]1COCc1ccccc1.
What is the InChIKey of [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone?
The InChIKey is SVTSVETXSJNZFO-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c27-26(28,29)36-24-12-8-20(9-13-24)21-7-4-14-30-32(15-21)25(34)31-16-23(33)11-10-22(31)18-35-17-19-5-2-1-3-6-19/h1-6,8-13,15,22-23,33H,7,16-18H2/t22-,23-/m1/s1.
What are the key properties of [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone?
[(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone has a molecular weight of 499.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-hydroxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-1,2-diazacyclohepta-2,3,6-trien-1-yl]methanone is sourced from PubChem (CID 129201926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).