2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H20ClF3N4O3 — CID 31131966

IUPAC2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N4O3/c22-14-5-6-17-18(11-14)32-20(31)29(17)13-28-9-7-27(8-10-28)12-19(30)26-16-4-2-1-3-15(16)21(23,24)25/h1-6,11H,7-10,12-13H2,(H,26,30)
InChIKeyWRYWQZWFUFMJJL-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.48
Rot. Bonds5

About 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 31131966) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID31131966
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Name2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N4O3/c22-14-5-6-17-18(11-14)32-20(31)29(17)13-28-9-7-27(8-10-28)12-19(30)26-16-4-2-1-3-15(16)21(23,24)25/h1-6,11H,7-10,12-13H2,(H,26,30)
InChIKeyWRYWQZWFUFMJJL-UHFFFAOYSA-N
XLogP3.48
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-2-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 8932847
2-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39777880
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27162104
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 118717390
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(2,5-difluorophenyl)acetamide
CID 8986314
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 32753939
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30963766
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30501843
2-(4-benzoylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 31375697
N-[2-(3-chlorophenyl)ethyl]-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 41252536
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8986901

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 31131966) is 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WRYWQZWFUFMJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c22-14-5-6-17-18(11-14)32-20(31)29(17)13-28-9-7-27(8-10-28)12-19(30)26-16-4-2-1-3-15(16)21(23,24)25/h1-6,11H,7-10,12-13H2,(H,26,30).
What are the key properties of 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 468.86 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 31131966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).