[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C21H18Cl2F2N2O3 — CID 166681730

IUPAC[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OC1CCNCC1(CF)CF)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C21H18Cl2F2N2O3/c22-14-5-13(6-15(23)8-14)19-27-16-2-1-12(7-17(16)29-19)20(28)30-18-3-4-26-11-21(18,9-24)10-25/h1-2,5-8,18,26H,3-4,9-11H2
InChIKeyDALJGMPLKFEOMK-UHFFFAOYSA-N
MW455.29 g/mol
LogP5.25
Rot. Bonds5

About [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 166681730) has the molecular formula C21H18Cl2F2N2O3 and a molecular weight of 455.29 g/mol. Its IUPAC name is [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID166681730
Molecular FormulaC21H18Cl2F2N2O3
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC Name[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OC1CCNCC1(CF)CF)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C21H18Cl2F2N2O3/c22-14-5-13(6-15(23)8-14)19-27-16-2-1-12(7-17(16)29-19)20(28)30-18-3-4-26-11-21(18,9-24)10-25/h1-2,5-8,18,26H,3-4,9-11H2
InChIKeyDALJGMPLKFEOMK-UHFFFAOYSA-N
XLogP5.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448257
[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813915
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448306
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813964
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448270
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
(3-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448199

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 166681730) is [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is O=C(OC1CCNCC1(CF)CF)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is DALJGMPLKFEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N2O3/c22-14-5-13(6-15(23)8-14)19-27-16-2-1-12(7-17(16)29-19)20(28)30-18-3-4-26-11-21(18,9-24)10-25/h1-2,5-8,18,26H,3-4,9-11H2.
What are the key properties of [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 455.29 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 166681730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).