(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide

C23H23F3N4O3 — CID 170072444

IUPAC(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide
SMILESO=C/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cccc3[nH]2)c1=O
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)12-11-16-7-5-8-17-21(16)29-19(27-17)15-30-13-6-9-18(22(30)33)28-20(32)10-3-1-2-4-14-31/h2,4-9,13-14H,1,3,10-12,15H2,(H,27,29)(H,28,32)/b4-2+
InChIKeyYKOLHJPGYXATGB-DUXPYHPUSA-N
MW460.46 g/mol
LogP4.13
Rot. Bonds10

About (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide

(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide (PubChem CID 170072444) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide.

Molecular Properties

Compound Name(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide
PubChem CID170072444
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide
SMILESO=C/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cccc3[nH]2)c1=O
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)12-11-16-7-5-8-17-21(16)29-19(27-17)15-30-13-6-9-18(22(30)33)28-20(32)10-3-1-2-4-14-31/h2,4-9,13-14H,1,3,10-12,15H2,(H,27,29)(H,28,32)/b4-2+
InChIKeyYKOLHJPGYXATGB-DUXPYHPUSA-N
XLogP4.13
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170072589
(E)-N-[1-[[7-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
CID 170076189
(E)-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N-methylhept-2-enediamide
CID 170071714
(E)-N'-[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 153403171
[1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamic acid
CID 146348372
tert-butyl 5-fluoro-2-[[3-[[(E)-7-(methylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(3,3,3-trifluoropropyl)indole-1-carboxylate
CID 170075669
(E)-N-[1-[[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
CID 170076737
methyl N-[7-amino-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
CID 175133705
(E)-N,N-dimethyl-N'-[1-[[6-methyl-4-(2-methylpropyl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
CID 170071375
(E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate
CID 153403256
(E)-N,N-dimethyl-N'-[2-oxo-1-[[6-(2-phenylethyl)-7H-purin-8-yl]methyl]-3-pyridinyl]hept-2-enediamide
CID 170071382
cyclopropylmethyl formate;dimethylcarbamic acid;N,N-dimethylmethanamine;(E)-N-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]-7-oxohept-5-enamide
CID 153402987

Frequently Asked Questions

What is the IUPAC name of (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide?
The IUPAC name of (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide (CID 170072444) is (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide.
What is the SMILES notation for (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide?
The canonical SMILES for (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide is O=C/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cccc3[nH]2)c1=O.
What is the InChIKey of (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide?
The InChIKey is YKOLHJPGYXATGB-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)12-11-16-7-5-8-17-21(16)29-19(27-17)15-30-13-6-9-18(22(30)33)28-20(32)10-3-1-2-4-14-31/h2,4-9,13-14H,1,3,10-12,15H2,(H,27,29)(H,28,32)/b4-2+.
What are the key properties of (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide?
(E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide has a molecular weight of 460.46 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-oxo-N-[2-oxo-1-[[4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]hept-5-enamide is sourced from PubChem (CID 170072444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).