N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide

C23H25F3N4O4 — CID 55457799

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)NCC2COc3ccccc3O2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H25F3N4O4/c24-23(25,26)17-5-1-2-6-18(17)28-21(31)14-29-9-11-30(12-10-29)22(32)27-13-16-15-33-19-7-3-4-8-20(19)34-16/h1-8,16H,9-15H2,(H,27,32)(H,28,31)
InChIKeyWTQLOEDWKLZFRD-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.81
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide (PubChem CID 55457799) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
PubChem CID55457799
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)NCC2COc3ccccc3O2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H25F3N4O4/c24-23(25,26)17-5-1-2-6-18(17)28-21(31)14-29-9-11-30(12-10-29)22(32)27-13-16-15-33-19-7-3-4-8-20(19)34-16/h1-8,16H,9-15H2,(H,27,32)(H,28,31)
InChIKeyWTQLOEDWKLZFRD-UHFFFAOYSA-N
XLogP2.81
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38151808
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51951038
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9368491
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 32753939
2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547623
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 55457980
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 46445443
N-[2-(3-chlorophenyl)ethyl]-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 41252536

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide (CID 55457799) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide is O=C(CN1CCN(C(=O)NCC2COc3ccccc3O2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
The InChIKey is WTQLOEDWKLZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c24-23(25,26)17-5-1-2-6-18(17)28-21(31)14-29-9-11-30(12-10-29)22(32)27-13-16-15-33-19-7-3-4-8-20(19)34-16/h1-8,16H,9-15H2,(H,27,32)(H,28,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 55457799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).