N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane

C28H30F2N2O2 — CID 171634936

IUPACN-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
SMILESC/C=C\C(=C/C)c1cc(Oc2cccc(C(=O)NCc3ccc(F)c(F)c3)c2C)ccn1.CC
InChIInChI=1S/C26H24F2N2O2.C2H6/c1-4-7-19(5-2)24-15-20(12-13-29-24)32-25-9-6-8-21(17(25)3)26(31)30-16-18-10-11-22(27)23(28)14-18;1-2/h4-15H,16H2,1-3H3,(H,30,31);1-2H3/b7-4-,19-5+;
InChIKeyQAHHBCKNRQQGDR-MZJQGMAHSA-N
MW464.56 g/mol
LogP7.40
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane

N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane (PubChem CID 171634936) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
PubChem CID171634936
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
SMILESC/C=C\C(=C/C)c1cc(Oc2cccc(C(=O)NCc3ccc(F)c(F)c3)c2C)ccn1.CC
InChIInChI=1S/C26H24F2N2O2.C2H6/c1-4-7-19(5-2)24-15-20(12-13-29-24)32-25-9-6-8-21(17(25)3)26(31)30-16-18-10-11-22(27)23(28)14-18;1-2/h4-15H,16H2,1-3H3,(H,30,31);1-2H3/b7-4-,19-5+;
InChIKeyQAHHBCKNRQQGDR-MZJQGMAHSA-N
XLogP7.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
CID 171635688
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171634910
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide
CID 171635234
acetaldehyde;ethane;3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]methyl]-2-methyl-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 171634986
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
ethane;N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide
CID 171635435
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]benzamide
CID 171635993
N-[(4-cyano-3-fluorophenyl)methyl]-2-methyl-3-[[2-(2-oxo-2-pyridin-3-ylethyl)-4-pyridinyl]oxy]benzamide
CID 171635157
N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
CID 171634914

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane (CID 171634936) is N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane is C/C=C\C(=C/C)c1cc(Oc2cccc(C(=O)NCc3ccc(F)c(F)c3)c2C)ccn1.CC.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
The InChIKey is QAHHBCKNRQQGDR-MZJQGMAHSA-N. The full InChI is InChI=1S/C26H24F2N2O2.C2H6/c1-4-7-19(5-2)24-15-20(12-13-29-24)32-25-9-6-8-21(17(25)3)26(31)30-16-18-10-11-22(27)23(28)14-18;1-2/h4-15H,16H2,1-3H3,(H,30,31);1-2H3/b7-4-,19-5+;.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane has a molecular weight of 464.56 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane is sourced from PubChem (CID 171634936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).