N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

C23H25F3N4O4 — CID 53300645

IUPACN-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2.C2HF3O2/c26-20(16-6-2-1-3-7-16)22-12-15-24-13-10-17(11-14-24)25-19-9-5-4-8-18(19)23-21(25)27;3-2(4,5)1(6)7/h1-9,17H,10-15H2,(H,22,26)(H,23,27);(H,6,7)
InChIKeyICDLWIPZAXWYJG-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.03
Rot. Bonds5

About N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 53300645) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID53300645
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC NameN-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2.C2HF3O2/c26-20(16-6-2-1-3-7-16)22-12-15-24-13-10-17(11-14-24)25-19-9-5-4-8-18(19)23-21(25)27;3-2(4,5)1(6)7/h1-9,17H,10-15H2,(H,22,26)(H,23,27);(H,6,7)
InChIKeyICDLWIPZAXWYJG-UHFFFAOYSA-N
XLogP3.03
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (CID 53300645) is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ICDLWIPZAXWYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C2HF3O2/c26-20(16-6-2-1-3-7-16)22-12-15-24-13-10-17(11-14-24)25-19-9-5-4-8-18(19)23-21(25)27;3-2(4,5)1(6)7/h1-9,17H,10-15H2,(H,22,26)(H,23,27);(H,6,7).
What are the key properties of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).