[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone

C26H19F3N4O3 — CID 44512579

IUPAC[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)c(C#Cc2ccccn2)c1)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)35-22-11-9-19(17-18(22)8-10-20-5-3-4-12-30-20)25(34)33-15-13-32(14-16-33)24-21-6-1-2-7-23(21)36-31-24/h1-7,9,11-12,17H,13-16H2
InChIKeyNFFXENMNVNASBG-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.48
Rot. Bonds3

About [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone

[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone (PubChem CID 44512579) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
PubChem CID44512579
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)c(C#Cc2ccccn2)c1)N1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)35-22-11-9-19(17-18(22)8-10-20-5-3-4-12-30-20)25(34)33-15-13-32(14-16-33)24-21-6-1-2-7-23(21)36-31-24/h1-7,9,11-12,17H,13-16H2
InChIKeyNFFXENMNVNASBG-UHFFFAOYSA-N
XLogP4.48
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 58024923
[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 44517298
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69037363
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone (CID 44512579) is [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)c(C#Cc2ccccn2)c1)N1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is NFFXENMNVNASBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c27-26(28,29)35-22-11-9-19(17-18(22)8-10-20-5-3-4-12-30-20)25(34)33-15-13-32(14-16-33)24-21-6-1-2-7-23(21)36-31-24/h1-7,9,11-12,17H,13-16H2.
What are the key properties of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone?
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 492.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 44512579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).