N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide

C62H74F6N12O6 — CID 129279492

IUPACN-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCN(C(C)C)CC4)c32)C1.[2H]c1cc(OC2CCN(C(C)C)CC2)c2c(nc(NC(=O)c3c([2H])c([2H])nc(C(F)(F)F)c3[2H])n2[C@@H]2CCCCN(C(=O)C=C)C2)c1[2H]
InChIInChI=1S/2C31H37F3N6O3/c2*1-4-27(41)39-15-6-5-8-22(19-39)40-28-24(9-7-10-25(28)43-23-12-16-38(17-13-23)20(2)3)36-30(40)37-29(42)21-11-14-35-26(18-21)31(32,33)34/h2*4,7,9-11,14,18,20,22-23H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,36,37,42)/t22-;/m1./s1/i7D,9D,11D,14D,18D;
InChIKeyMXZRIKZDXQIKLE-ILZRYZKXSA-N
MW1202.37 g/mol
LogP11.39
Rot. Bonds14

About N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide

N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129279492) has the molecular formula C62H74F6N12O6 and a molecular weight of 1202.37 g/mol. Its IUPAC name is N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129279492
Molecular FormulaC62H74F6N12O6
Molecular Weight1202.37 g/mol
Exact Mass1201.61
IUPAC NameN-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCN(C(C)C)CC4)c32)C1.[2H]c1cc(OC2CCN(C(C)C)CC2)c2c(nc(NC(=O)c3c([2H])c([2H])nc(C(F)(F)F)c3[2H])n2[C@@H]2CCCCN(C(=O)C=C)C2)c1[2H]
InChIInChI=1S/2C31H37F3N6O3/c2*1-4-27(41)39-15-6-5-8-22(19-39)40-28-24(9-7-10-25(28)43-23-12-16-38(17-13-23)20(2)3)36-30(40)37-29(42)21-11-14-35-26(18-21)31(32,33)34/h2*4,7,9-11,14,18,20,22-23H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,36,37,42)/t22-;/m1./s1/i7D,9D,11D,14D,18D;
InChIKeyMXZRIKZDXQIKLE-ILZRYZKXSA-N
XLogP11.39
TPSA185.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.37
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide (CID 129279492) is N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCN(C(C)C)CC4)c32)C1.[2H]c1cc(OC2CCN(C(C)C)CC2)c2c(nc(NC(=O)c3c([2H])c([2H])nc(C(F)(F)F)c3[2H])n2[C@@H]2CCCCN(C(=O)C=C)C2)c1[2H].
What is the InChIKey of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is MXZRIKZDXQIKLE-ILZRYZKXSA-N. The full InChI is InChI=1S/2C31H37F3N6O3/c2*1-4-27(41)39-15-6-5-8-22(19-39)40-28-24(9-7-10-25(28)43-23-12-16-38(17-13-23)20(2)3)36-30(40)37-29(42)21-11-14-35-26(18-21)31(32,33)34/h2*4,7,9-11,14,18,20,22-23H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,36,37,42)/t22-;/m1./s1/i7D,9D,11D,14D,18D;.
What are the key properties of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide?
N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1202.37 g/mol, XLogP of 11.39, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,3,5-trideuterio-N-[4,5-dideuterio-7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129279492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).