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

C26H19F6N3O2 — CID 44517298

IUPAC[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)c(C#Cc2ccccn2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H19F6N3O2/c27-25(28,29)20-4-3-6-22(17-20)34-12-14-35(15-13-34)24(36)19-8-10-23(37-26(30,31)32)18(16-19)7-9-21-5-1-2-11-33-21/h1-6,8,10-11,16-17H,12-15H2
InChIKeyMSMYTFGOKYXHNJ-UHFFFAOYSA-N
MW519.45 g/mol
LogP5.36
Rot. Bonds3

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

[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 44517298) has the molecular formula C26H19F6N3O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID44517298
Molecular FormulaC26H19F6N3O2
Molecular Weight519.45 g/mol
Exact Mass519.14
IUPAC Name[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)c(C#Cc2ccccn2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H19F6N3O2/c27-25(28,29)20-4-3-6-22(17-20)34-12-14-35(15-13-34)24(36)19-8-10-23(37-26(30,31)32)18(16-19)7-9-21-5-1-2-11-33-21/h1-6,8,10-11,16-17H,12-15H2
InChIKeyMSMYTFGOKYXHNJ-UHFFFAOYSA-N
XLogP5.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69004760
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
CID 44512579
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
[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-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
[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
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308

Frequently Asked Questions

What is the IUPAC name of [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 44517298) is [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc(OC(F)(F)F)c(C#Cc2ccccn2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is MSMYTFGOKYXHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N3O2/c27-25(28,29)20-4-3-6-22(17-20)34-12-14-35(15-13-34)24(36)19-8-10-23(37-26(30,31)32)18(16-19)7-9-21-5-1-2-11-33-21/h1-6,8,10-11,16-17H,12-15H2.
What are the key properties of [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 519.45 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 44517298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).