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

C28H29F4N5O3 — CID 58428585

IUPAC2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)o2)C1
InChIInChI=1S/C28H29F4N5O3/c1-18-8-9-37(17-18)27-34-26(28(30,31)32)25(40-27)22(38)14-19-6-7-23(33-16-19)35-10-12-36(13-11-35)24(39)15-20-4-2-3-5-21(20)29/h2-7,16,18H,8-15,17H2,1H3
InChIKeyDHJWNSXZIOKGLU-UHFFFAOYSA-N
MW559.56 g/mol
LogP4.39
Rot. Bonds7

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

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428585) has the molecular formula C28H29F4N5O3 and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428585
Molecular FormulaC28H29F4N5O3
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC1CCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)o2)C1
InChIInChI=1S/C28H29F4N5O3/c1-18-8-9-37(17-18)27-34-26(28(30,31)32)25(40-27)22(38)14-19-6-7-23(33-16-19)35-10-12-36(13-11-35)24(39)15-20-4-2-3-5-21(20)29/h2-7,16,18H,8-15,17H2,1H3
InChIKeyDHJWNSXZIOKGLU-UHFFFAOYSA-N
XLogP4.39
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
[3-[5-[(4-Fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110120024
[5-(3-Methylphenyl)-1,3-oxazol-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 126470532
N-[5-[4-[(2-methylphenyl)carbamoyl]phenyl]pyridin-2-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46196329
2-(2,6-Difluorophenyl)-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-oxazole-4-carboxamide
CID 46205890

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428585) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is CC1CCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)nc3)o2)C1.
What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is DHJWNSXZIOKGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-18-8-9-37(17-18)27-34-26(28(30,31)32)25(40-27)22(38)14-19-6-7-23(33-16-19)35-10-12-36(13-11-35)24(39)15-20-4-2-3-5-21(20)29/h2-7,16,18H,8-15,17H2,1H3.
What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 559.56 g/mol, XLogP of 4.39, 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-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).