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

C29H30F5N5O3 — CID 58428461

IUPAC2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(F)cccc5F)CC4)nc3)o2)C1
InChIInChI=1S/C29H30F5N5O3/c1-18-4-3-9-39(17-18)28-36-27(29(32,33)34)26(42-28)23(40)14-19-7-8-24(35-16-19)37-10-12-38(13-11-37)25(41)15-20-21(30)5-2-6-22(20)31/h2,5-8,16,18H,3-4,9-15,17H2,1H3
InChIKeyDXUOUKUJCXMLOD-UHFFFAOYSA-N
MW591.58 g/mol
LogP4.92
Rot. Bonds7

About 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428461) has the molecular formula C29H30F5N5O3 and a molecular weight of 591.58 g/mol. Its IUPAC name is 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428461
Molecular FormulaC29H30F5N5O3
Molecular Weight591.58 g/mol
Exact Mass591.23
IUPAC Name2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(F)cccc5F)CC4)nc3)o2)C1
InChIInChI=1S/C29H30F5N5O3/c1-18-4-3-9-39(17-18)28-36-27(29(32,33)34)26(42-28)23(40)14-19-7-8-24(35-16-19)37-10-12-38(13-11-37)25(41)15-20-21(30)5-2-6-22(20)31/h2,5-8,16,18H,3-4,9-15,17H2,1H3
InChIKeyDXUOUKUJCXMLOD-UHFFFAOYSA-N
XLogP4.92
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-(cyclopentanecarbonyl)piperazin-1-yl]pyridin-3-yl]-2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 68236004
1-[(1-{[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)carbonyl]-4-pyridin-2-ylpiperazine
CID 3239292
[1-[[5-Methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 5309518
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
[3-[5-[(3-Fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110120016

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428461) is 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-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-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(F)cccc5F)CC4)nc3)o2)C1.
What is the InChIKey of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is DXUOUKUJCXMLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N5O3/c1-18-4-3-9-39(17-18)28-36-27(29(32,33)34)26(42-28)23(40)14-19-7-8-24(35-16-19)37-10-12-38(13-11-37)25(41)15-20-21(30)5-2-6-22(20)31/h2,5-8,16,18H,3-4,9-15,17H2,1H3.
What are the key properties of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 591.58 g/mol, XLogP of 4.92, 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-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).