N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide

C33H38F4N4O4 — CID 142580793

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide
SMILESCCC/C=C(/C=C\c1nc(NC(=O)CCCC)cn1C)c1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)c(OC)cc1C
InChIInChI=1S/C33H38F4N4O4/c1-6-8-10-22(12-15-30-39-29(20-41(30)4)40-31(42)11-9-7-2)25-18-26(28(44-5)16-21(25)3)32(43)38-19-23-17-24(13-14-27(23)34)45-33(35,36)37/h10,12-18,20H,6-9,11,19H2,1-5H3,(H,38,43)(H,40,42)/b15-12-,22-10-
InChIKeyCNVVIOWIGFVXJO-DNYYZYJSSA-N
MW630.68 g/mol
LogP7.73
Rot. Bonds14

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide (PubChem CID 142580793) has the molecular formula C33H38F4N4O4 and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide
PubChem CID142580793
Molecular FormulaC33H38F4N4O4
Molecular Weight630.68 g/mol
Exact Mass630.28
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide
SMILESCCC/C=C(/C=C\c1nc(NC(=O)CCCC)cn1C)c1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)c(OC)cc1C
InChIInChI=1S/C33H38F4N4O4/c1-6-8-10-22(12-15-30-39-29(20-41(30)4)40-31(42)11-9-7-2)25-18-26(28(44-5)16-21(25)3)32(43)38-19-23-17-24(13-14-27(23)34)45-33(35,36)37/h10,12-18,20H,6-9,11,19H2,1-5H3,(H,38,43)(H,40,42)/b15-12-,22-10-
InChIKeyCNVVIOWIGFVXJO-DNYYZYJSSA-N
XLogP7.73
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-(difluoromethoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 40093899
3-methoxy-N,4-dimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzamide
CID 53576177
N-[(2S,3S)-1-imidazol-1-yl-3-methylpentan-2-yl]-2-methoxy-4-phenylbenzamide
CID 155519556
4-[(1-Methylimidazol-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183179
N-ethyl-3-methoxy-N-[[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]benzamide
CID 45983235
N-[2-(dimethylamino)ethyl]-3-methoxy-N-[[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]benzamide
CID 46140726
2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-5-methyl-N-(2-methylpropyl)benzamide
CID 71860303
3-(difluoromethoxy)-N-[4-(imidazol-1-ylmethyl)phenyl]naphthalene-2-carboxamide
CID 99636374

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide (CID 142580793) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide.
What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide is CCC/C=C(/C=C\c1nc(NC(=O)CCCC)cn1C)c1cc(C(=O)NCc2cc(OC(F)(F)F)ccc2F)c(OC)cc1C.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide?
The InChIKey is CNVVIOWIGFVXJO-DNYYZYJSSA-N. The full InChI is InChI=1S/C33H38F4N4O4/c1-6-8-10-22(12-15-30-39-29(20-41(30)4)40-31(42)11-9-7-2)25-18-26(28(44-5)16-21(25)3)32(43)38-19-23-17-24(13-14-27(23)34)45-33(35,36)37/h10,12-18,20H,6-9,11,19H2,1-5H3,(H,38,43)(H,40,42)/b15-12-,22-10-.
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide?
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide has a molecular weight of 630.68 g/mol, XLogP of 7.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxy-4-methyl-5-[(1Z,3Z)-1-[1-methyl-4-(pentanoylamino)imidazol-2-yl]hepta-1,3-dien-3-yl]benzamide is sourced from PubChem (CID 142580793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).