6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide

C19H11ClF3N5O3 — CID 25068516

IUPAC6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(OC(F)(F)F)cc3)noc12
InChIInChI=1S/C19H11ClF3N5O3/c20-14-6-5-13-16(15(14)18(29)27-11-7-24-9-25-8-11)31-28-17(13)26-10-1-3-12(4-2-10)30-19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChIKeyZFOJPTHLTODBOQ-UHFFFAOYSA-N
MW449.78 g/mol
LogP5.17
Rot. Bonds5

About 6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide

6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068516) 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-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide
PubChem CID25068516
Molecular FormulaC19H11ClF3N5O3
Molecular Weight449.78 g/mol
Exact Mass449.05
IUPAC Name6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(OC(F)(F)F)cc3)noc12
InChIInChI=1S/C19H11ClF3N5O3/c20-14-6-5-13-16(15(14)18(29)27-11-7-24-9-25-8-11)31-28-17(13)26-10-1-3-12(4-2-10)30-19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChIKeyZFOJPTHLTODBOQ-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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Related Compounds

6-chloro-N-pyrimidin-5-yl-3-((3-(trifluoromethyl)phenyl)amino)-1,2-benzisoxazole-7-carboxamide
CID 23658582
N-(2-aminopyrimidin-5-yl)-6-chloro-3-(3-(trifluoromethyl)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068620
N-(6-acetamidopyridin-3-yl)-6-chloro-3-(3-(trifluoromethyl)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068622
6-chloro-3-(4-fluoro-3-(trifluoromethyl)phenylamino)-N-(pyrimidin-5-yl)benzo[d]isoxazole-7-carboxamide
CID 25068511
6-chloro-3-(4-propylphenylamino)-N-(pyrimidin-5-yl)benzo[d]isoxazole-7-carboxamide
CID 25068566
3-(4-butylphenylamino)-6-chloro-N-(pyrimidin-5-yl)benzo[d]isoxazole-7-carboxamide
CID 25068567
6-chloro-3-(4-pentylphenylamino)-N-(pyrimidin-5-yl)benzo[d]isoxazole-7-carboxamide
CID 25068568
6-chloro-N-(pyrimidin-5-yl)-3-(3-(trifluoromethoxy)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068569
N-(6-aminopyridin-3-yl)-6-chloro-3-(3-(trifluoromethyl)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068621
6-chloro-N-(pyridin-3-yl)-3-(3-(trifluoromethyl)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068623
N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-(3-(trifluoromethyl)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068624
6-chloro-N-(2-chloropyrimidin-5-yl)-3-(3-(trifluoromethyl)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068675

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068516) is 6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide is O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(OC(F)(F)F)cc3)noc12.
What is the InChIKey of 6-chloro-N-pyrimidin-5-yl-3-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
The InChIKey is ZFOJPTHLTODBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3/c20-14-6-5-13-16(15(14)18(29)27-11-7-24-9-25-8-11)31-28-17(13)26-10-1-3-12(4-2-10)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-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide?
6-chloro-N-pyrimidin-5-yl-3-[4-(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-[4-(trifluoromethoxy)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).