5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide

C29H30F4N4O3 — CID 142580777

IUPAC5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
SMILESCCC/C=C(/C=C\c1nc(NC(C)=O)cn1C)c1ccc(C)c(C(=O)NCc2cc(OC(F)(F)F)ccc2F)c1
InChIInChI=1S/C29H30F4N4O3/c1-5-6-7-20(10-13-27-36-26(17-37(27)4)35-19(3)38)21-9-8-18(2)24(15-21)28(39)34-16-22-14-23(11-12-25(22)30)40-29(31,32)33/h7-15,17H,5-6,16H2,1-4H3,(H,34,39)(H,35,38)/b13-10-,20-7-
InChIKeyZPOHQXLTBCOWOT-SBAOTNTESA-N
MW558.58 g/mol
LogP6.55
Rot. Bonds10

About 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide

5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide (PubChem CID 142580777) has the molecular formula C29H30F4N4O3 and a molecular weight of 558.58 g/mol. Its IUPAC name is 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
PubChem CID142580777
Molecular FormulaC29H30F4N4O3
Molecular Weight558.58 g/mol
Exact Mass558.23
IUPAC Name5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide
SMILESCCC/C=C(/C=C\c1nc(NC(C)=O)cn1C)c1ccc(C)c(C(=O)NCc2cc(OC(F)(F)F)ccc2F)c1
InChIInChI=1S/C29H30F4N4O3/c1-5-6-7-20(10-13-27-36-26(17-37(27)4)35-19(3)38)21-9-8-18(2)24(15-21)28(39)34-16-22-14-23(11-12-25(22)30)40-29(31,32)33/h7-15,17H,5-6,16H2,1-4H3,(H,34,39)(H,35,38)/b13-10-,20-7-
InChIKeyZPOHQXLTBCOWOT-SBAOTNTESA-N
XLogP6.55
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide with MolForge

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Related Compounds

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N-[3-(1H-imidazol-1-yl)propyl]-3-methoxybenzamide
CID 4465100
N-[(1R)-1-(1-methylimidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214006
(R)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214121
(S)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214260
N-[(1S)-1-(1-methylimidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214272
US10807959, Example 145
CID 155921720
7-[(2-Azanyl-3-methyl-imidazol-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one
CID 145714284
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
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CID 40093899
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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
The IUPAC name of 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide (CID 142580777) is 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide is CCC/C=C(/C=C\c1nc(NC(C)=O)cn1C)c1ccc(C)c(C(=O)NCc2cc(OC(F)(F)F)ccc2F)c1.
What is the InChIKey of 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
The InChIKey is ZPOHQXLTBCOWOT-SBAOTNTESA-N. The full InChI is InChI=1S/C29H30F4N4O3/c1-5-6-7-20(10-13-27-36-26(17-37(27)4)35-19(3)38)21-9-8-18(2)24(15-21)28(39)34-16-22-14-23(11-12-25(22)30)40-29(31,32)33/h7-15,17H,5-6,16H2,1-4H3,(H,34,39)(H,35,38)/b13-10-,20-7-.
What are the key properties of 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide?
5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide has a molecular weight of 558.58 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z,3Z)-1-(4-acetamido-1-methylimidazol-2-yl)hepta-1,3-dien-3-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 142580777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).