2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C28H30F4N4O2S — CID 58428612

IUPAC2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCCCCc1nc(C(F)(F)F)c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)s1
InChIInChI=1S/C28H30F4N4O2S/c1-2-3-4-9-24-34-27(28(30,31)32)26(39-24)22(37)16-19-10-11-23(33-18-19)35-12-14-36(15-13-35)25(38)17-20-7-5-6-8-21(20)29/h5-8,10-11,18H,2-4,9,12-17H2,1H3
InChIKeyLOCCRPJAECAALU-UHFFFAOYSA-N
MW562.63 g/mol
LogP5.75
Rot. Bonds10

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 58428612) has the molecular formula C28H30F4N4O2S and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID58428612
Molecular FormulaC28H30F4N4O2S
Molecular Weight562.63 g/mol
Exact Mass562.20
IUPAC Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCCCCc1nc(C(F)(F)F)c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)s1
InChIInChI=1S/C28H30F4N4O2S/c1-2-3-4-9-24-34-27(28(30,31)32)26(39-24)22(37)16-19-10-11-23(33-18-19)35-12-14-36(15-13-35)25(38)17-20-7-5-6-8-21(20)29/h5-8,10-11,18H,2-4,9,12-17H2,1H3
InChIKeyLOCCRPJAECAALU-UHFFFAOYSA-N
XLogP5.75
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tak-715
CID 9952773
2-Ethyl-9-methyl-13-[2-(1,3-thiazol-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470733
(4-Amino-2-(pyridin-3-ylamino)thiazol-5-yl)(2-fluorophenyl)methanone
CID 54581340
(3-fluorophenyl)-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862157
N-[4-(2-Propyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-benzamide
CID 10179981
1-(4-(3-(2-(Pyridin-2-ylamino)thiazol-5-ylthio)benzoyl)piperazin-1-yl)ethanone
CID 10181704
4-fluoro-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)-N-(pyridin-2-ylmethyl)benzamide
CID 11662019
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)-3-methylpyridin-2-yl)piperidine-4-carboxylic acid
CID 15949077
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15950250
N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]benzamide
CID 15980106
4-fluoro-N-methyl-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 16661408
4-fluoro-N-methyl-N-(4-(pyrazin-2-yl)thiazol-2-yl)benzamide
CID 16661409

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 58428612) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is CCCCCc1nc(C(F)(F)F)c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)s1.
What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is LOCCRPJAECAALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O2S/c1-2-3-4-9-24-34-27(28(30,31)32)26(39-24)22(37)16-19-10-11-23(33-18-19)35-12-14-36(15-13-35)25(38)17-20-7-5-6-8-21(20)29/h5-8,10-11,18H,2-4,9,12-17H2,1H3.
What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 562.63 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-pentyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 58428612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).