N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide

C32H29F2N3O2 — CID 171635038

IUPACN-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide
SMILESC=C/C=C(/c1cccc(-c2cc(Oc3cccc(C(=O)NCc4cc(F)cc(F)c4)c3C)ccn2)c1)N(C)C
InChIInChI=1S/C32H29F2N3O2/c1-5-8-30(37(3)4)24-10-6-9-23(17-24)29-19-27(13-14-35-29)39-31-12-7-11-28(21(31)2)32(38)36-20-22-15-25(33)18-26(34)16-22/h5-19H,1,20H2,2-4H3,(H,36,38)/b30-8-
InChIKeyQDIHDHZVFRXIMJ-ASLZBUMRSA-N
MW525.60 g/mol
LogP7.15
Rot. Bonds9

About N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide

N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide (PubChem CID 171635038) has the molecular formula C32H29F2N3O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide
PubChem CID171635038
Molecular FormulaC32H29F2N3O2
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC NameN-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide
SMILESC=C/C=C(/c1cccc(-c2cc(Oc3cccc(C(=O)NCc4cc(F)cc(F)c4)c3C)ccn2)c1)N(C)C
InChIInChI=1S/C32H29F2N3O2/c1-5-8-30(37(3)4)24-10-6-9-23(17-24)29-19-27(13-14-35-29)39-31-12-7-11-28(21(31)2)32(38)36-20-22-15-25(33)18-26(34)16-22/h5-19H,1,20H2,2-4H3,(H,36,38)/b30-8-
InChIKeyQDIHDHZVFRXIMJ-ASLZBUMRSA-N
XLogP7.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
CID 171634914
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]benzamide
CID 171635993
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(1-prop-2-ynylpyrazol-4-yl)-4-pyridinyl]oxy]benzamide
CID 171635810
3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide
CID 171635011
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(5-methyl-4H-pyridazin-1-yl)-4-pyridinyl]oxy]benzamide
CID 171635621
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
N-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-pyridin-3-yl-4-pyridinyl)oxy]benzamide
CID 171635312
N-[(5-fluoro-2-pyridinyl)methyl]-2-methyl-3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]benzamide
CID 171635424
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine
CID 171635751

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide (CID 171635038) is N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide is C=C/C=C(/c1cccc(-c2cc(Oc3cccc(C(=O)NCc4cc(F)cc(F)c4)c3C)ccn2)c1)N(C)C.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide?
The InChIKey is QDIHDHZVFRXIMJ-ASLZBUMRSA-N. The full InChI is InChI=1S/C32H29F2N3O2/c1-5-8-30(37(3)4)24-10-6-9-23(17-24)29-19-27(13-14-35-29)39-31-12-7-11-28(21(31)2)32(38)36-20-22-15-25(33)18-26(34)16-22/h5-19H,1,20H2,2-4H3,(H,36,38)/b30-8-.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide?
N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide has a molecular weight of 525.60 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide is sourced from PubChem (CID 171635038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).