cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate

C21H22BrF3N4O4 — CID 58429018

IUPACcyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Cc1ccc(N2CCN(C(=O)OC3CCCC3)CC2)nc1)c1oc(Br)nc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N4O4/c22-19-27-18(21(23,24)25)17(33-19)15(30)11-13-5-6-16(26-12-13)28-7-9-29(10-8-28)20(31)32-14-3-1-2-4-14/h5-6,12,14H,1-4,7-11H2
InChIKeyDUBBVCJTCFIDTG-UHFFFAOYSA-N
MW531.33 g/mol
LogP4.48
Rot. Bonds5

About cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate

cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58429018) has the molecular formula C21H22BrF3N4O4 and a molecular weight of 531.33 g/mol. Its IUPAC name is cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58429018
Molecular FormulaC21H22BrF3N4O4
Molecular Weight531.33 g/mol
Exact Mass530.08
IUPAC Namecyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Cc1ccc(N2CCN(C(=O)OC3CCCC3)CC2)nc1)c1oc(Br)nc1C(F)(F)F
InChIInChI=1S/C21H22BrF3N4O4/c22-19-27-18(21(23,24)25)17(33-19)15(30)11-13-5-6-16(26-12-13)28-7-9-29(10-8-28)20(31)32-14-3-1-2-4-14/h5-6,12,14H,1-4,7-11H2
InChIKeyDUBBVCJTCFIDTG-UHFFFAOYSA-N
XLogP4.48
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopentyl-1-[4-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 58428512
cyclopentyl 4-[5-[[2-(cyclopentylmethoxy)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 67391968
tert-butyl 4-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 58429036
1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 58428640
4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 58428988
2-cyclopropyl-1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]ethanone
CID 58428755
3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 58431614
1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylmethoxypiperidin-1-yl)-3-pyridinyl]ethanone
CID 58429069
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428616
1-[2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58428897
2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58429134
2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 58431620

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate (CID 58429018) is cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate is O=C(Cc1ccc(N2CCN(C(=O)OC3CCCC3)CC2)nc1)c1oc(Br)nc1C(F)(F)F.
What is the InChIKey of cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DUBBVCJTCFIDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF3N4O4/c22-19-27-18(21(23,24)25)17(33-19)15(30)11-13-5-6-16(26-12-13)28-7-9-29(10-8-28)20(31)32-14-3-1-2-4-14/h5-6,12,14H,1-4,7-11H2.
What are the key properties of cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate?
cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 531.33 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[5-[2-[2-bromo-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58429018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).