[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C28H32F4N6O5 — CID 146347884

IUPAC[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H32F4N6O5/c1-36(2)23(39)10-6-5-9-21(43-27(42)37(3)4)25(40)34-19-8-7-13-38(26(19)41)16-22-33-20-15-18(29)14-17(24(20)35-22)11-12-28(30,31)32/h6-8,10,13-15,21H,5,9,11-12,16H2,1-4H3,(H,33,35)(H,34,40)/b10-6+/t21-/m0/s1
InChIKeyIOYGFEPIODSDEQ-ISPXXFMDSA-N
MW608.59 g/mol
LogP3.84
Rot. Bonds11

About [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347884) has the molecular formula C28H32F4N6O5 and a molecular weight of 608.59 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347884
Molecular FormulaC28H32F4N6O5
Molecular Weight608.59 g/mol
Exact Mass608.24
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C28H32F4N6O5/c1-36(2)23(39)10-6-5-9-21(43-27(42)37(3)4)25(40)34-19-8-7-13-38(26(19)41)16-22-33-20-15-18(29)14-17(24(20)35-22)11-12-28(30,31)32/h6-8,10,13-15,21H,5,9,11-12,16H2,1-4H3,(H,33,35)(H,34,40)/b10-6+/t21-/m0/s1
InChIKeyIOYGFEPIODSDEQ-ISPXXFMDSA-N
XLogP3.84
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347884) is [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is IOYGFEPIODSDEQ-ISPXXFMDSA-N. The full InChI is InChI=1S/C28H32F4N6O5/c1-36(2)23(39)10-6-5-9-21(43-27(42)37(3)4)25(40)34-19-8-7-13-38(26(19)41)16-22-33-20-15-18(29)14-17(24(20)35-22)11-12-28(30,31)32/h6-8,10,13-15,21H,5,9,11-12,16H2,1-4H3,(H,33,35)(H,34,40)/b10-6+/t21-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 608.59 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).