N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide

C21H21F3N6O2 — CID 41474334

IUPACN-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nn2cnc3ccccc32)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)15-5-1-2-6-16(15)26-19(31)13-28-9-11-29(12-10-28)20(32)27-30-14-25-17-7-3-4-8-18(17)30/h1-8,14H,9-13H2,(H,26,31)(H,27,32)
InChIKeyJSSQKZRGOZEMMO-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.97
Rot. Bonds4

About N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide

N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide (PubChem CID 41474334) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
PubChem CID41474334
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC NameN-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nn2cnc3ccccc32)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)15-5-1-2-6-16(15)26-19(31)13-28-9-11-29(12-10-28)20(32)27-30-14-25-17-7-3-4-8-18(17)30/h1-8,14H,9-13H2,(H,26,31)(H,27,32)
InChIKeyJSSQKZRGOZEMMO-UHFFFAOYSA-N
XLogP2.97
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 55457980
2-[4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547614
2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-N-propylacetamide
CID 30963694
2-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39777880
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27162104
2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849496
2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547623

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide (CID 41474334) is N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nn2cnc3ccccc32)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The InChIKey is JSSQKZRGOZEMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-21(23,24)15-5-1-2-6-16(15)26-19(31)13-28-9-11-29(12-10-28)20(32)27-30-14-25-17-7-3-4-8-18(17)30/h1-8,14H,9-13H2,(H,26,31)(H,27,32).
What are the key properties of N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-1-yl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 41474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).