6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol

C28H41F3N4O4 — CID 142549856

IUPAC6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol
SMILESCCc1cc(C#N)ccc1OC.CNCC1CCC(CCO)CC1.CO.Nc1ncc(C=O)cc1C(F)(F)F
InChIInChI=1S/C10H21NO.C10H11NO.C7H5F3N2O.CH4O/c1-11-8-10-4-2-9(3-5-10)6-7-12;1-3-9-6-8(7-11)4-5-10(9)12-2;8-7(9,10)5-1-4(3-13)2-12-6(5)11;1-2/h9-12H,2-8H2,1H3;4-6H,3H2,1-2H3;1-3H,(H2,11,12);2H,1H3
InChIKeyNIYYOLJOOZEYJC-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.63
Rot. Bonds7

About 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol

6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol (PubChem CID 142549856) has the molecular formula C28H41F3N4O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol.

Molecular Properties

Compound Name6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol
PubChem CID142549856
Molecular FormulaC28H41F3N4O4
Molecular Weight554.65 g/mol
Exact Mass554.31
IUPAC Name6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol
SMILESCCc1cc(C#N)ccc1OC.CNCC1CCC(CCO)CC1.CO.Nc1ncc(C=O)cc1C(F)(F)F
InChIInChI=1S/C10H21NO.C10H11NO.C7H5F3N2O.CH4O/c1-11-8-10-4-2-9(3-5-10)6-7-12;1-3-9-6-8(7-11)4-5-10(9)12-2;8-7(9,10)5-1-4(3-13)2-12-6(5)11;1-2/h9-12H,2-8H2,1H3;4-6H,3H2,1-2H3;1-3H,(H2,11,12);2H,1H3
InChIKeyNIYYOLJOOZEYJC-UHFFFAOYSA-N
XLogP4.63
TPSA141.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde
CID 142549584
4-[[4-formyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxybenzonitrile
CID 155570792
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile
CID 142549585
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol
CID 142549848
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
2-(4-cyano-2-methoxyphenoxy)-4-pentyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175967836
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
The IUPAC name of 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol (CID 142549856) is 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol.
What is the SMILES notation for 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
The canonical SMILES for 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol is CCc1cc(C#N)ccc1OC.CNCC1CCC(CCO)CC1.CO.Nc1ncc(C=O)cc1C(F)(F)F.
What is the InChIKey of 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
The InChIKey is NIYYOLJOOZEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO.C10H11NO.C7H5F3N2O.CH4O/c1-11-8-10-4-2-9(3-5-10)6-7-12;1-3-9-6-8(7-11)4-5-10(9)12-2;8-7(9,10)5-1-4(3-13)2-12-6(5)11;1-2/h9-12H,2-8H2,1H3;4-6H,3H2,1-2H3;1-3H,(H2,11,12);2H,1H3.
What are the key properties of 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol?
6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol has a molecular weight of 554.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol is sourced from PubChem (CID 142549856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).