N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide

C21H18F3N3O3 — CID 25260087

IUPACN-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)14-1-4-16(5-2-14)27-9-7-13(8-10-27)11-19(28)25-15-3-6-17-18(12-15)30-20(29)26-17/h1-6,11-12H,7-10H2,(H,25,28)(H,26,29)
InChIKeyQIILLUBBWZWKPM-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.31
Rot. Bonds3

About N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide

N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide (PubChem CID 25260087) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide
PubChem CID25260087
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)14-1-4-16(5-2-14)27-9-7-13(8-10-27)11-19(28)25-15-3-6-17-18(12-15)30-20(29)26-17/h1-6,11-12H,7-10H2,(H,25,28)(H,26,29)
InChIKeyQIILLUBBWZWKPM-UHFFFAOYSA-N
XLogP4.31
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorophenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25256884
2-[1-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 25257107
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 110616378
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 25258957
6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzoxazol-2-one
CID 70018288
1-(4-fluoro-3-methoxyphenyl)-4-methylpiperazine;2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 143532122
2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 25258480
2-[4-hydroxy-1-(4-propan-2-ylphenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 24809573
N-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-4-carboxamide
CID 110837964
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide?
The IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide (CID 25260087) is N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide.
What is the SMILES notation for N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide?
The canonical SMILES for N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide is O=C(C=C1CCN(c2ccc(C(F)(F)F)cc2)CC1)Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide?
The InChIKey is QIILLUBBWZWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)14-1-4-16(5-2-14)27-9-7-13(8-10-27)11-19(28)25-15-3-6-17-18(12-15)30-20(29)26-17/h1-6,11-12H,7-10H2,(H,25,28)(H,26,29).
What are the key properties of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide?
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide has a molecular weight of 417.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetamide is sourced from PubChem (CID 25260087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).