[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C26H21F4N3O2 — CID 59766780

IUPAC[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C#CCOc3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C26H21F4N3O2/c27-20-8-10-21(11-9-20)35-17-3-4-19-7-12-24(31-18-19)32-13-15-33(16-14-32)25(34)22-5-1-2-6-23(22)26(28,29)30/h1-2,5-12,18H,13-17H2
InChIKeyYFYPELZQZNPEEI-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.63
Rot. Bonds4

About [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 59766780) has the molecular formula C26H21F4N3O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID59766780
Molecular FormulaC26H21F4N3O2
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Name[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C#CCOc3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C26H21F4N3O2/c27-20-8-10-21(11-9-20)35-17-3-4-19-7-12-24(31-18-19)32-13-15-33(16-14-32)25(34)22-5-1-2-6-23(22)26(28,29)30/h1-2,5-12,18H,13-17H2
InChIKeyYFYPELZQZNPEEI-UHFFFAOYSA-N
XLogP4.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.63
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-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766734
1-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazine;2-(trifluoromethyl)benzaldehyde
CID 87581227
[4-[5-[2-(1-hydroxycyclopentyl)ethynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766766
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
3-phenyl-N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]propanamide
CID 11488539
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766814
N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]heptanamide
CID 66905780
[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766793
1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
CID 11328730
[4-(6-phenoxypyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 30774042
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 59766780) is [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(c2ccc(C#CCOc3ccc(F)cc3)cn2)CC1.
What is the InChIKey of [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is YFYPELZQZNPEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O2/c27-20-8-10-21(11-9-20)35-17-3-4-19-7-12-24(31-18-19)32-13-15-33(16-14-32)25(34)22-5-1-2-6-23(22)26(28,29)30/h1-2,5-12,18H,13-17H2.
What are the key properties of [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 483.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59766780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).