2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C28H28F5N5O3 — CID 58428513

IUPAC2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C28H28F5N5O3/c29-20-5-4-6-21(30)19(20)16-24(40)37-13-11-36(12-14-37)23-8-7-18(17-34-23)15-22(39)25-26(28(31,32)33)35-27(41-25)38-9-2-1-3-10-38/h4-8,17H,1-3,9-16H2
InChIKeyFVMKMYPJTXLHIW-UHFFFAOYSA-N
MW577.55 g/mol
LogP4.67
Rot. Bonds7

About 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428513) has the molecular formula C28H28F5N5O3 and a molecular weight of 577.55 g/mol. Its IUPAC name is 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428513
Molecular FormulaC28H28F5N5O3
Molecular Weight577.55 g/mol
Exact Mass577.21
IUPAC Name2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C28H28F5N5O3/c29-20-5-4-6-21(30)19(20)16-24(40)37-13-11-36(12-14-37)23-8-7-18(17-34-23)15-22(39)25-26(28(31,32)33)35-27(41-25)38-9-2-1-3-10-38/h4-8,17H,1-3,9-16H2
InChIKeyFVMKMYPJTXLHIW-UHFFFAOYSA-N
XLogP4.67
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone with MolForge

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Related Compounds

2-phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 44528432
N-(6-(4-(2-fluorophenylcarbamoyl)piperazin-1-yl)pyridin-3-yl)-2-(piperidin-1-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 67387006
N-[6-(4-phenylpiperazin-1-yl)pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390528
N-[6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68236004
N-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 44528443
2-(4-fluorophenyl)-4-propyl-N-[(2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16069006
N-[6-(4-phenylpiperidin-1-yl)pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67389970
N-[6-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68235802
2-(4-Fluorophenyl)-4-propyl-oxazole-5-carboxylic acid [1-methyl-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-amide
CID 46231661
(2-Methyl-4-phenyl-1,3-oxazol-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 71511236
(2-Methyl-4-phenyl-1,3-oxazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 76327957
2-(2-fluorophenyl)-4-phenyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16067539

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428513) is 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is FVMKMYPJTXLHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N5O3/c29-20-5-4-6-21(30)19(20)16-24(40)37-13-11-36(12-14-37)23-8-7-18(17-34-23)15-22(39)25-26(28(31,32)33)35-27(41-25)38-9-2-1-3-10-38/h4-8,17H,1-3,9-16H2.
What are the key properties of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 577.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).