2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

C18H19ClF6N4O5 — CID 86627435

IUPAC2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17ClN4O.2C2HF3O2/c1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h7-9,16H,2-6H2,1H3;2*(H,6,7)
InChIKeyUQAXQHWCNKCFFW-UHFFFAOYSA-N
MW520.81 g/mol
LogP3.63
Rot. Bonds3

About 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86627435) has the molecular formula C18H19ClF6N4O5 and a molecular weight of 520.81 g/mol. Its IUPAC name is 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID86627435
Molecular FormulaC18H19ClF6N4O5
Molecular Weight520.81 g/mol
Exact Mass520.09
IUPAC Name2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17ClN4O.2C2HF3O2/c1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h7-9,16H,2-6H2,1H3;2*(H,6,7)
InChIKeyUQAXQHWCNKCFFW-UHFFFAOYSA-N
XLogP3.63
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.81
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[3-chloro-5-(5-methyl-1,3-oxazol-2-yl)pyridin-2-yl]-N-(phenylsulfonyl)piperazine-1-carboxamide
CID 11547134
(2S)-4-[2-[5-(5-chloropyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108644
1-[3-Chloro-5-(5-methyl-1,3-oxazol-2-yl)pyridin-2-yl]piperazine bis(trifluoroacetate)
CID 86627434
1-[2-[Ethyl(fluoromethyl)amino]-2-oxoethyl]-6-(2-methyl-1,3-oxazol-5-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 89861820
N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-methyl-1,3-oxazol-5-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118135913
N-(6-chloro-3-ethenylhepta-3,5-dienyl)-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-6-(2-methyl-1,3-oxazol-5-yl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 123426861
2-[6-(4,4-Difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-oxazole-5-carboxylic acid
CID 162444274
N-(benzenesulfonyl)-4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]piperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 173135136
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 8908409
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 24488145
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 25581044
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 26604863

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 86627435) is 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is CCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UQAXQHWCNKCFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O.2C2HF3O2/c1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h7-9,16H,2-6H2,1H3;2*(H,6,7).
What are the key properties of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.81 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86627435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).