4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde

C22H25F3N2O2 — CID 169118135

IUPAC4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
SMILESCCCCCN(C)/C=C\c1cc(-c2ccc(C(F)(F)CO)cn2)c(F)cc1C=O
InChIInChI=1S/C22H25F3N2O2/c1-3-4-5-9-27(2)10-8-16-11-19(20(23)12-17(16)14-28)21-7-6-18(13-26-21)22(24,25)15-29/h6-8,10-14,29H,3-5,9,15H2,1-2H3/b10-8-
InChIKeyPZHMLHJLWOEPSQ-NTMALXAHSA-N
MW406.45 g/mol
LogP4.88
Rot. Bonds10

About 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde

4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde (PubChem CID 169118135) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
PubChem CID169118135
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde
SMILESCCCCCN(C)/C=C\c1cc(-c2ccc(C(F)(F)CO)cn2)c(F)cc1C=O
InChIInChI=1S/C22H25F3N2O2/c1-3-4-5-9-27(2)10-8-16-11-19(20(23)12-17(16)14-28)21-7-6-18(13-26-21)22(24,25)15-29/h6-8,10-14,29H,3-5,9,15H2,1-2H3/b10-8-
InChIKeyPZHMLHJLWOEPSQ-NTMALXAHSA-N
XLogP4.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-Methylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461771
11-(1-Methyl-piperidin-4-ylidene)-11H-benzo[d]pyrrolo[1,2-a]azepine-9-carboxylic acid
CID 12909389
US10752596, Example 26
CID 138532477
[1-(3-Fluoro-4-methylbenzoyl)-4-(pyridin-2-YL)pyrrolidin-3-YL]methanol
CID 110203329
(3,4-difluorophenyl)[(3S,4S)-3-(hydroxymethyl)-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl]methanone
CID 110203397
2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 57393664
2-[4-[(5-Fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71454634
N-{4-[2-(2-Hydroxy-ethyl)-phenyl]-pyridin-3-yl}-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 86670723
US10752596, Example 28
CID 138532474
4-(3-(Trifluoromethyl)pyridin-2-yl)benzaldehyde
CID 25918929
[1-(3,5-Difluorobenzoyl)-4-(pyridin-2-YL)pyrrolidin-3-YL]methanol
CID 110203381
[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 110203384

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The IUPAC name of 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde (CID 169118135) is 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde.
What is the SMILES notation for 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The canonical SMILES for 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde is CCCCCN(C)/C=C\c1cc(-c2ccc(C(F)(F)CO)cn2)c(F)cc1C=O.
What is the InChIKey of 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
The InChIKey is PZHMLHJLWOEPSQ-NTMALXAHSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-3-4-5-9-27(2)10-8-16-11-19(20(23)12-17(16)14-28)21-7-6-18(13-26-21)22(24,25)15-29/h6-8,10-14,29H,3-5,9,15H2,1-2H3/b10-8-.
What are the key properties of 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde?
4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde has a molecular weight of 406.45 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-difluoro-2-hydroxyethyl)-2-pyridinyl]-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde is sourced from PubChem (CID 169118135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).