[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C28H22F3N5O — CID 59766793

IUPAC[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ncc(C#Cc3ccc(-n4cccc4)cc3)cn2)CC1
InChIInChI=1S/C28H22F3N5O/c29-28(30,31)25-6-2-1-5-24(25)26(37)35-15-17-36(18-16-35)27-32-19-22(20-33-27)8-7-21-9-11-23(12-10-21)34-13-3-4-14-34/h1-6,9-14,19-20H,15-18H2
InChIKeyZEZJFFZESITOHK-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.65
Rot. Bonds3

About [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 59766793) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID59766793
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ncc(C#Cc3ccc(-n4cccc4)cc3)cn2)CC1
InChIInChI=1S/C28H22F3N5O/c29-28(30,31)25-6-2-1-5-24(25)26(37)35-15-17-36(18-16-35)27-32-19-22(20-33-27)8-7-21-9-11-23(12-10-21)34-13-3-4-14-34/h1-6,9-14,19-20H,15-18H2
InChIKeyZEZJFFZESITOHK-UHFFFAOYSA-N
XLogP4.65
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766814
[4-[5-(3-hydroxy-3-phenylprop-1-ynyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766734
[4-[5-[2-(1-hydroxycyclopentyl)ethynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766766
[4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 59766780
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 175596351
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 25284890
2-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]butanamide
CID 157069343
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 141143818
[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 11559214

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 59766793) is [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(c2ncc(C#Cc3ccc(-n4cccc4)cc3)cn2)CC1.
What is the InChIKey of [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZEZJFFZESITOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c29-28(30,31)25-6-2-1-5-24(25)26(37)35-15-17-36(18-16-35)27-32-19-22(20-33-27)8-7-21-9-11-23(12-10-21)34-13-3-4-14-34/h1-6,9-14,19-20H,15-18H2.
What are the key properties of [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 501.51 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(4-pyrrol-1-ylphenyl)ethynyl]pyrimidin-2-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59766793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).