2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

C44H42F6N4O3 — CID 159734850

IUPAC2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
SMILESCN(Cc1ccc(-c2ccccc2C(F)(F)F)nc1)CC(O)c1ccccc1.CNCC(O)c1ccccc1.O=Cc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C22H21F3N2O.C13H8F3NO.C9H13NO/c1-27(15-21(28)17-7-3-2-4-8-17)14-16-11-12-20(26-13-16)18-9-5-6-10-19(18)22(23,24)25;14-13(15,16)11-4-2-1-3-10(11)12-6-5-9(8-18)7-17-12;1-10-7-9(11)8-5-3-2-4-6-8/h2-13,21,28H,14-15H2,1H3;1-8H;2-6,9-11H,7H2,1H3
InChIKeyNBRXUDMLSHPKGL-UHFFFAOYSA-N
MW788.83 g/mol
LogP9.45
Rot. Bonds11

About 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (PubChem CID 159734850) has the molecular formula C44H42F6N4O3 and a molecular weight of 788.83 g/mol. Its IUPAC name is 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
PubChem CID159734850
Molecular FormulaC44H42F6N4O3
Molecular Weight788.83 g/mol
Exact Mass788.32
IUPAC Name2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
SMILESCN(Cc1ccc(-c2ccccc2C(F)(F)F)nc1)CC(O)c1ccccc1.CNCC(O)c1ccccc1.O=Cc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C22H21F3N2O.C13H8F3NO.C9H13NO/c1-27(15-21(28)17-7-3-2-4-8-17)14-16-11-12-20(26-13-16)18-9-5-6-10-19(18)22(23,24)25;14-13(15,16)11-4-2-1-3-10(11)12-6-5-9(8-18)7-17-12;1-10-7-9(11)8-5-3-2-4-6-8/h2-13,21,28H,14-15H2,1H3;1-8H;2-6,9-11H,7H2,1H3
InChIKeyNBRXUDMLSHPKGL-UHFFFAOYSA-N
XLogP9.45
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 156646561
N-(2-hydroxy-2-naphthalen-2-ylethyl)-6-phenyl-5-pyridin-4-ylpyridine-3-carboxamide
CID 172434993
5-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-methylphenyl)-N-isopropyl-2-methylnicotinamide
CID 156117939
N-(3,5-Bis-trifluoromethyl-benzyl)-6-hydroxymethyl-N-methyl-4-o-tolyl-nicotinamide
CID 10299574
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(hydroxymethyl)phenyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 10303043
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[hydroxy(pyridin-4-yl)methyl]-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502788
(RS)-N-(3,5-bis-trifluoromethyl-benzyl)-6-(1-hydroxy-hexyl)-N-methyl-4-o-tolyl-nicotinamide
CID 23502852
(RS)-N-(3,5-Bis-trifluoromethyl-benzyl)-6-(hydroxy-phenyl-methyl)-N-methyl-4-o-tolyl-nicotinamide
CID 23502874
6-[2-(5-Fluoro-pyridin-2-yl)-ethyl]-N-((1R,2R)-2-hydroxy-cyclohexyl)-5-(4-trifluoromethyl-phenyl)-nicotinamide
CID 24797619
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167936
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167975
1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168042

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde (CID 159734850) is 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is CN(Cc1ccc(-c2ccccc2C(F)(F)F)nc1)CC(O)c1ccccc1.CNCC(O)c1ccccc1.O=Cc1ccc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
The InChIKey is NBRXUDMLSHPKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O.C13H8F3NO.C9H13NO/c1-27(15-21(28)17-7-3-2-4-8-17)14-16-11-12-20(26-13-16)18-9-5-6-10-19(18)22(23,24)25;14-13(15,16)11-4-2-1-3-10(11)12-6-5-9(8-18)7-17-12;1-10-7-9(11)8-5-3-2-4-6-8/h2-13,21,28H,14-15H2,1H3;1-8H;2-6,9-11H,7H2,1H3.
What are the key properties of 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde?
2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde has a molecular weight of 788.83 g/mol, XLogP of 9.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-phenylethanol;2-[methyl-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]-1-phenylethanol;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 159734850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).