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

C28H29ClF3N5O3 — CID 58428488

IUPAC2-[6-[4-[2-(2-chlorophenyl)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)Cc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C28H29ClF3N5O3/c29-21-7-3-2-6-20(21)17-24(39)36-14-12-35(13-15-36)23-9-8-19(18-33-23)16-22(38)25-26(28(30,31)32)34-27(40-25)37-10-4-1-5-11-37/h2-3,6-9,18H,1,4-5,10-17H2
InChIKeyZHJOTLKPRHYCLB-UHFFFAOYSA-N
MW576.02 g/mol
LogP5.05
Rot. Bonds7

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

2-[6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428488) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-chlorophenyl)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-chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428488
Molecular FormulaC28H29ClF3N5O3
Molecular Weight576.02 g/mol
Exact Mass575.19
IUPAC Name2-[6-[4-[2-(2-chlorophenyl)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)Cc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C28H29ClF3N5O3/c29-21-7-3-2-6-20(21)17-24(39)36-14-12-35(13-15-36)23-9-8-19(18-33-23)16-22(38)25-26(28(30,31)32)34-27(40-25)37-10-4-1-5-11-37/h2-3,6-9,18H,1,4-5,10-17H2
InChIKeyZHJOTLKPRHYCLB-UHFFFAOYSA-N
XLogP5.05
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 72545310
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
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 5309347
(2-Methyl-4-phenyl-1,3-oxazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 76327957
2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208177
2-[4-(4-chlorophenyl)piperidin-1-yl]-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212566
N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]pyridin-3-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212638
2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428459
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
Cyclopentyl 4-[5-[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 58428462
2-[6-[4-[2-(2-Fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[4-(3-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428463

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-chlorophenyl)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-chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428488) is 2-[6-[4-[2-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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)Cc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is ZHJOTLKPRHYCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c29-21-7-3-2-6-20(21)17-24(39)36-14-12-35(13-15-36)23-9-8-19(18-33-23)16-22(38)25-26(28(30,31)32)34-27(40-25)37-10-4-1-5-11-37/h2-3,6-9,18H,1,4-5,10-17H2.
What are the key properties of 2-[6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 576.02 g/mol, XLogP of 5.05, 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-chlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).