N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane

C29H31F2N3O3 — CID 171635153

IUPACN-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
SMILESC/C=C\C(=C/C)C(=O)Nc1cc(Oc2cccc(C(=O)NCc3cc(F)cc(F)c3)c2C)ccn1.CC
InChIInChI=1S/C27H25F2N3O3.C2H6/c1-4-7-19(5-2)26(33)32-25-15-22(10-11-30-25)35-24-9-6-8-23(17(24)3)27(34)31-16-18-12-20(28)14-21(29)13-18;1-2/h4-15H,16H2,1-3H3,(H,31,34)(H,30,32,33);1-2H3/b7-4-,19-5+;
InChIKeyHQDMJAJMSWNSMO-MZJQGMAHSA-N
MW507.58 g/mol
LogP6.88
Rot. Bonds8

About N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane

N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane (PubChem CID 171635153) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
PubChem CID171635153
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC NameN-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
SMILESC/C=C\C(=C/C)C(=O)Nc1cc(Oc2cccc(C(=O)NCc3cc(F)cc(F)c3)c2C)ccn1.CC
InChIInChI=1S/C27H25F2N3O3.C2H6/c1-4-7-19(5-2)26(33)32-25-15-22(10-11-30-25)35-24-9-6-8-23(17(24)3)27(34)31-16-18-12-20(28)14-21(29)13-18;1-2/h4-15H,16H2,1-3H3,(H,31,34)(H,30,32,33);1-2H3/b7-4-,19-5+;
InChIKeyHQDMJAJMSWNSMO-MZJQGMAHSA-N
XLogP6.88
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
CID 171634914
ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide
CID 171635508
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]benzamide
CID 171635993
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
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
CID 171635221
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(5-methyl-4H-pyridazin-1-yl)-4-pyridinyl]oxy]benzamide
CID 171635621
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[(3,5-difluorophenyl)methyl]-3-[[2-[3-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]phenyl]-4-pyridinyl]oxy]-2-methylbenzamide
CID 171635038

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane (CID 171635153) is N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane is C/C=C\C(=C/C)C(=O)Nc1cc(Oc2cccc(C(=O)NCc3cc(F)cc(F)c3)c2C)ccn1.CC.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
The InChIKey is HQDMJAJMSWNSMO-MZJQGMAHSA-N. The full InChI is InChI=1S/C27H25F2N3O3.C2H6/c1-4-7-19(5-2)26(33)32-25-15-22(10-11-30-25)35-24-9-6-8-23(17(24)3)27(34)31-16-18-12-20(28)14-21(29)13-18;1-2/h4-15H,16H2,1-3H3,(H,31,34)(H,30,32,33);1-2H3/b7-4-,19-5+;.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane?
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane has a molecular weight of 507.58 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane is sourced from PubChem (CID 171635153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).