2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane

C57H75F3N8O3 — CID 177355381

IUPAC2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane
SMILESC=CCCC(Nc1ccc(C2CCN(CC3CCN(C(=O)c4ccc(C5CCN(C(C)/C(C)=C/C(=C)/C(=C\C=N\C)c6ccc7nc(COC)[nH]c7c6)CC5)cc4)CC3)CC2(F)F)c(F)c1)C(N)=O.CC
InChIInChI=1S/C55H69F3N8O3.C2H6/c1-7-8-9-50(53(59)67)61-44-15-16-46(48(56)32-44)47-23-25-64(35-55(47,57)58)33-39-19-26-66(27-20-39)54(68)42-12-10-40(11-13-42)41-21-28-65(29-22-41)38(4)36(2)30-37(3)45(18-24-60-5)43-14-17-49-51(31-43)63-52(62-49)34-69-6;1-2/h7,10-18,24,30-32,38-39,41,47,50,61H,1,3,8-9,19-23,25-29,33-35H2,2,4-6H3,(H2,59,67)(H,62,63);1-2H3/b36-30+,45-18+,60-24+;
InChIKeyYXHVNBFDDXWTSZ-CAQDKLLGSA-N
MW977.27 g/mol
LogP10.94
Rot. Bonds19

About 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane

2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane (PubChem CID 177355381) has the molecular formula C57H75F3N8O3 and a molecular weight of 977.27 g/mol. Its IUPAC name is 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane.

Molecular Properties

Compound Name2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane
PubChem CID177355381
Molecular FormulaC57H75F3N8O3
Molecular Weight977.27 g/mol
Exact Mass976.59
IUPAC Name2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane
SMILESC=CCCC(Nc1ccc(C2CCN(CC3CCN(C(=O)c4ccc(C5CCN(C(C)/C(C)=C/C(=C)/C(=C\C=N\C)c6ccc7nc(COC)[nH]c7c6)CC5)cc4)CC3)CC2(F)F)c(F)c1)C(N)=O.CC
InChIInChI=1S/C55H69F3N8O3.C2H6/c1-7-8-9-50(53(59)67)61-44-15-16-46(48(56)32-44)47-23-25-64(35-55(47,57)58)33-39-19-26-66(27-20-39)54(68)42-12-10-40(11-13-42)41-21-28-65(29-22-41)38(4)36(2)30-37(3)45(18-24-60-5)43-14-17-49-51(31-43)63-52(62-49)34-69-6;1-2/h7,10-18,24,30-32,38-39,41,47,50,61H,1,3,8-9,19-23,25-29,33-35H2,2,4-6H3,(H2,59,67)(H,62,63);1-2H3/b36-30+,45-18+,60-24+;
InChIKeyYXHVNBFDDXWTSZ-CAQDKLLGSA-N
XLogP10.94
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.27
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane?
The IUPAC name of 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane (CID 177355381) is 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane.
What is the SMILES notation for 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane?
The canonical SMILES for 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane is C=CCCC(Nc1ccc(C2CCN(CC3CCN(C(=O)c4ccc(C5CCN(C(C)/C(C)=C/C(=C)/C(=C\C=N\C)c6ccc7nc(COC)[nH]c7c6)CC5)cc4)CC3)CC2(F)F)c(F)c1)C(N)=O.CC.
What is the InChIKey of 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane?
The InChIKey is YXHVNBFDDXWTSZ-CAQDKLLGSA-N. The full InChI is InChI=1S/C55H69F3N8O3.C2H6/c1-7-8-9-50(53(59)67)61-44-15-16-46(48(56)32-44)47-23-25-64(35-55(47,57)58)33-39-19-26-66(27-20-39)54(68)42-12-10-40(11-13-42)41-21-28-65(29-22-41)38(4)36(2)30-37(3)45(18-24-60-5)43-14-17-49-51(31-43)63-52(62-49)34-69-6;1-2/h7,10-18,24,30-32,38-39,41,47,50,61H,1,3,8-9,19-23,25-29,33-35H2,2,4-6H3,(H2,59,67)(H,62,63);1-2H3/b36-30+,45-18+,60-24+;.
What are the key properties of 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane?
2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane has a molecular weight of 977.27 g/mol, XLogP of 10.94, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane is sourced from PubChem (CID 177355381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).