6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide

C19H11ClF3N5O3 — CID 25068569

IUPAC6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(OC(F)(F)F)c3)noc12
InChIInChI=1S/C19H11ClF3N5O3/c20-14-5-4-13-16(15(14)18(29)27-11-7-24-9-25-8-11)31-28-17(13)26-10-2-1-3-12(6-10)30-19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChIKeySHASMIGCQPOJDG-UHFFFAOYSA-N
MW449.78 g/mol
LogP5.17
Rot. Bonds5

About 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide

6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068569) has the molecular formula C19H11ClF3N5O3 and a molecular weight of 449.78 g/mol. Its IUPAC name is 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide
PubChem CID25068569
Molecular FormulaC19H11ClF3N5O3
Molecular Weight449.78 g/mol
Exact Mass449.05
IUPAC Name6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(OC(F)(F)F)c3)noc12
InChIInChI=1S/C19H11ClF3N5O3/c20-14-5-4-13-16(15(14)18(29)27-11-7-24-9-25-8-11)31-28-17(13)26-10-2-1-3-12(6-10)30-19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChIKeySHASMIGCQPOJDG-UHFFFAOYSA-N
XLogP5.17
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068569) is 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide is O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(OC(F)(F)F)c3)noc12.
What is the InChIKey of 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
The InChIKey is SHASMIGCQPOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3/c20-14-5-4-13-16(15(14)18(29)27-11-7-24-9-25-8-11)31-28-17(13)26-10-2-1-3-12(6-10)30-19(21,22)23/h1-9H,(H,26,28)(H,27,29).
What are the key properties of 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide has a molecular weight of 449.78 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).