[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C20H15Cl2F3N2O3 — CID 156813915

IUPAC[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OC1CCN(CC(F)(F)F)C1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C20H15Cl2F3N2O3/c21-13-5-12(6-14(22)8-13)18-26-16-2-1-11(7-17(16)30-18)19(28)29-15-3-4-27(9-15)10-20(23,24)25/h1-2,5-8,15H,3-4,9-10H2
InChIKeyMHYCFRQAKQOFCA-UHFFFAOYSA-N
MW459.25 g/mol
LogP5.59
Rot. Bonds4

About [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 156813915) has the molecular formula C20H15Cl2F3N2O3 and a molecular weight of 459.25 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID156813915
Molecular FormulaC20H15Cl2F3N2O3
Molecular Weight459.25 g/mol
Exact Mass458.04
IUPAC Name[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OC1CCN(CC(F)(F)F)C1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C20H15Cl2F3N2O3/c21-13-5-12(6-14(22)8-13)18-26-16-2-1-11(7-17(16)30-18)19(28)29-15-3-4-27(9-15)10-20(23,24)25/h1-2,5-8,15H,3-4,9-10H2
InChIKeyMHYCFRQAKQOFCA-UHFFFAOYSA-N
XLogP5.59
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 156813915) is [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is O=C(OC1CCN(CC(F)(F)F)C1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is MHYCFRQAKQOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O3/c21-13-5-12(6-14(22)8-13)18-26-16-2-1-11(7-17(16)30-18)19(28)29-15-3-4-27(9-15)10-20(23,24)25/h1-2,5-8,15H,3-4,9-10H2.
What are the key properties of [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 459.25 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 156813915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).