4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol

C21H22F3N3O2 — CID 177136333

IUPAC4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/C23CCC(O)(CC2)C3)c(N)n1
InChIInChI=1S/C21H22F3N3O2/c1-12-8-14(21(22,23)24)9-16(28)17(12)15-3-2-13(18(25)27-15)10-26-19-4-6-20(29,11-19)7-5-19/h2-3,8-10,28-29H,4-7,11H2,1H3,(H2,25,27)/b26-10+
InChIKeyJIGAZQSHLIDNDZ-NSKAYECMSA-N
MW405.42 g/mol
LogP4.23
Rot. Bonds3

About 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol

4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol (PubChem CID 177136333) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol
PubChem CID177136333
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/C23CCC(O)(CC2)C3)c(N)n1
InChIInChI=1S/C21H22F3N3O2/c1-12-8-14(21(22,23)24)9-16(28)17(12)15-3-2-13(18(25)27-15)10-26-19-4-6-20(29,11-19)7-5-19/h2-3,8-10,28-29H,4-7,11H2,1H3,(H2,25,27)/b26-10+
InChIKeyJIGAZQSHLIDNDZ-NSKAYECMSA-N
XLogP4.23
TPSA91.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-5-[[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136540
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
CID 177136568
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
5-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-3-methyl-3-azabicyclo[3.1.0]hexan-2-one
CID 177136386
4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
CID 177136277
2-[6-amino-5-(2-oxabicyclo[2.1.1]hexan-4-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136147
2-[6-amino-5-(6-oxaspiro[2.5]octan-2-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136002
2-[6-amino-5-(3-oxabicyclo[3.1.0]hexan-6-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136148
[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium
CID 177136329
(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
CID 177136205
2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol?
The IUPAC name of 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol (CID 177136333) is 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol.
What is the SMILES notation for 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol?
The canonical SMILES for 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/C23CCC(O)(CC2)C3)c(N)n1.
What is the InChIKey of 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol?
The InChIKey is JIGAZQSHLIDNDZ-NSKAYECMSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-12-8-14(21(22,23)24)9-16(28)17(12)15-3-2-13(18(25)27-15)10-26-19-4-6-20(29,11-19)7-5-19/h2-3,8-10,28-29H,4-7,11H2,1H3,(H2,25,27)/b26-10+.
What are the key properties of 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol?
4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol has a molecular weight of 405.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol is sourced from PubChem (CID 177136333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).