N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C56H60F6N12O8 — CID 129243307

IUPACN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(C(F)(F)F)ncc3-c3c(C(=O)Nc4nc5ccc6c(c5n4[C@@H]4CCCCN(C(=O)/C=C/CN(C)C)C4)OCCO6)ccnc3C(F)(F)F)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C56H60F6N12O8/c1-69(2)21-9-13-43(75)71-23-7-5-11-33(31-71)73-46-38(15-17-40-48(46)81-27-25-79-40)65-53(73)67-51(77)35-19-20-63-50(56(60,61)62)45(35)37-30-64-42(55(57,58)59)29-36(37)52(78)68-54-66-39-16-18-41-49(82-28-26-80-41)47(39)74(54)34-12-6-8-24-72(32-34)44(76)14-10-22-70(3)4/h9-10,13-20,29-30,33-34H,5-8,11-12,21-28,31-32H2,1-4H3,(H,65,67,77)(H,66,68,78)/b13-9+,14-10+/t33-,34-/m1/s1
InChIKeyLINCFQVAMCPCFK-KHWRFVMHSA-N
MW1143.16 g/mol
LogP8.27
Rot. Bonds13

About N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129243307) has the molecular formula C56H60F6N12O8 and a molecular weight of 1143.16 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129243307
Molecular FormulaC56H60F6N12O8
Molecular Weight1143.16 g/mol
Exact Mass1142.46
IUPAC NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(C(F)(F)F)ncc3-c3c(C(=O)Nc4nc5ccc6c(c5n4[C@@H]4CCCCN(C(=O)/C=C/CN(C)C)C4)OCCO6)ccnc3C(F)(F)F)nc3ccc4c(c32)OCCO4)C1
InChIInChI=1S/C56H60F6N12O8/c1-69(2)21-9-13-43(75)71-23-7-5-11-33(31-71)73-46-38(15-17-40-48(46)81-27-25-79-40)65-53(73)67-51(77)35-19-20-63-50(56(60,61)62)45(35)37-30-64-42(55(57,58)59)29-36(37)52(78)68-54-66-39-16-18-41-49(82-28-26-80-41)47(39)74(54)34-12-6-8-24-72(32-34)44(76)14-10-22-70(3)4/h9-10,13-20,29-30,33-34H,5-8,11-12,21-28,31-32H2,1-4H3,(H,65,67,77)(H,66,68,78)/b13-9+,14-10+/t33-,34-/m1/s1
InChIKeyLINCFQVAMCPCFK-KHWRFVMHSA-N
XLogP8.27
TPSA203.64 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.16
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129243307) is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CN(C)C/C=C/C(=O)N1CCCC[C@@H](n2c(NC(=O)c3cc(C(F)(F)F)ncc3-c3c(C(=O)Nc4nc5ccc6c(c5n4[C@@H]4CCCCN(C(=O)/C=C/CN(C)C)C4)OCCO6)ccnc3C(F)(F)F)nc3ccc4c(c32)OCCO4)C1.
What is the InChIKey of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LINCFQVAMCPCFK-KHWRFVMHSA-N. The full InChI is InChI=1S/C56H60F6N12O8/c1-69(2)21-9-13-43(75)71-23-7-5-11-33(31-71)73-46-38(15-17-40-48(46)81-27-25-79-40)65-53(73)67-51(77)35-19-20-63-50(56(60,61)62)45(35)37-30-64-42(55(57,58)59)29-36(37)52(78)68-54-66-39-16-18-41-49(82-28-26-80-41)47(39)74(54)34-12-6-8-24-72(32-34)44(76)14-10-22-70(3)4/h9-10,13-20,29-30,33-34H,5-8,11-12,21-28,31-32H2,1-4H3,(H,65,67,77)(H,66,68,78)/b13-9+,14-10+/t33-,34-/m1/s1.
What are the key properties of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1143.16 g/mol, XLogP of 8.27, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]-3-[4-[[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]carbamoyl]-6-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129243307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).