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

C19H10Cl2F3N5O2 — CID 25068675

IUPAC6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cnc(Cl)nc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIInChI=1S/C19H10Cl2F3N5O2/c20-13-5-4-12-15(14(13)17(30)28-11-7-25-18(21)26-8-11)31-29-16(12)27-10-3-1-2-9(6-10)19(22,23)24/h1-8H,(H,27,29)(H,28,30)
InChIKeyAMTNQPFTJJDLTI-UHFFFAOYSA-N
MW468.22 g/mol
LogP5.94
Rot. Bonds4

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

6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068675) has the molecular formula C19H10Cl2F3N5O2 and a molecular weight of 468.22 g/mol. Its IUPAC name is 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
PubChem CID25068675
Molecular FormulaC19H10Cl2F3N5O2
Molecular Weight468.22 g/mol
Exact Mass467.02
IUPAC Name6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cnc(Cl)nc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIInChI=1S/C19H10Cl2F3N5O2/c20-13-5-4-12-15(14(13)17(30)28-11-7-25-18(21)26-8-11)31-29-16(12)27-10-3-1-2-9(6-10)19(22,23)24/h1-8H,(H,27,29)(H,28,30)
InChIKeyAMTNQPFTJJDLTI-UHFFFAOYSA-N
XLogP5.94
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.22
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-N-(pyrimidin-5-yl)-3-(4-(trifluoromethoxy)phenylamino)benzo[d]isoxazole-7-carboxamide
CID 25068516
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068675) is 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is O=C(Nc1cnc(Cl)nc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12.
What is the InChIKey of 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The InChIKey is AMTNQPFTJJDLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F3N5O2/c20-13-5-4-12-15(14(13)17(30)28-11-7-25-18(21)26-8-11)31-29-16(12)27-10-3-1-2-9(6-10)19(22,23)24/h1-8H,(H,27,29)(H,28,30).
What are the key properties of 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide has a molecular weight of 468.22 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-chloropyrimidin-5-yl)-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).