N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C30H34ClF3N6O4 — CID 123516036

IUPACN-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Oc2cccc3nc(NC(=O)c4ccnc(C(F)(F)F)c4)n(C4CCCCN(C(=O)CCCl)C4)c23)CC1
InChIInChI=1S/C30H34ClF3N6O4/c1-19(41)38-15-10-22(11-16-38)44-24-7-4-6-23-27(24)40(21-5-2-3-14-39(18-21)26(42)8-12-31)29(36-23)37-28(43)20-9-13-35-25(17-20)30(32,33)34/h4,6-7,9,13,17,21-22H,2-3,5,8,10-12,14-16,18H2,1H3,(H,36,37,43)
InChIKeyUFSIHEMMXAXTAC-UHFFFAOYSA-N
MW635.09 g/mol
LogP5.27
Rot. Bonds7

About N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 123516036) has the molecular formula C30H34ClF3N6O4 and a molecular weight of 635.09 g/mol. Its IUPAC name is N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID123516036
Molecular FormulaC30H34ClF3N6O4
Molecular Weight635.09 g/mol
Exact Mass634.23
IUPAC NameN-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Oc2cccc3nc(NC(=O)c4ccnc(C(F)(F)F)c4)n(C4CCCCN(C(=O)CCCl)C4)c23)CC1
InChIInChI=1S/C30H34ClF3N6O4/c1-19(41)38-15-10-22(11-16-38)44-24-7-4-6-23-27(24)40(21-5-2-3-14-39(18-21)26(42)8-12-31)29(36-23)37-28(43)20-9-13-35-25(17-20)30(32,33)34/h4,6-7,9,13,17,21-22H,2-3,5,8,10-12,14-16,18H2,1H3,(H,36,37,43)
InChIKeyUFSIHEMMXAXTAC-UHFFFAOYSA-N
XLogP5.27
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 123516036) is N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)N1CCC(Oc2cccc3nc(NC(=O)c4ccnc(C(F)(F)F)c4)n(C4CCCCN(C(=O)CCCl)C4)c23)CC1.
What is the InChIKey of N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is UFSIHEMMXAXTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N6O4/c1-19(41)38-15-10-22(11-16-38)44-24-7-4-6-23-27(24)40(21-5-2-3-14-39(18-21)26(42)8-12-31)29(36-23)37-28(43)20-9-13-35-25(17-20)30(32,33)34/h4,6-7,9,13,17,21-22H,2-3,5,8,10-12,14-16,18H2,1H3,(H,36,37,43).
What are the key properties of N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 635.09 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-acetylpiperidin-4-yl)oxy-1-[1-(3-chloropropanoyl)azepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 123516036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).