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

C21H14ClF3N6O3 — CID 25068624

IUPACN-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESCC(=O)Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIInChI=1S/C21H14ClF3N6O3/c1-10(32)28-20-26-8-13(9-27-20)30-19(33)16-15(22)6-5-14-17(16)34-31-18(14)29-12-4-2-3-11(7-12)21(23,24)25/h2-9H,1H3,(H,29,31)(H,30,33)(H,26,27,28,32)
InChIKeyALMLNCLAVUOCSW-UHFFFAOYSA-N
MW490.83 g/mol
LogP5.24
Rot. Bonds5

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

N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (PubChem CID 25068624) has the molecular formula C21H14ClF3N6O3 and a molecular weight of 490.83 g/mol. Its IUPAC name is N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
PubChem CID25068624
Molecular FormulaC21H14ClF3N6O3
Molecular Weight490.83 g/mol
Exact Mass490.08
IUPAC NameN-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
SMILESCC(=O)Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1
InChIInChI=1S/C21H14ClF3N6O3/c1-10(32)28-20-26-8-13(9-27-20)30-19(33)16-15(22)6-5-14-17(16)34-31-18(14)29-12-4-2-3-11(7-12)21(23,24)25/h2-9H,1H3,(H,29,31)(H,30,33)(H,26,27,28,32)
InChIKeyALMLNCLAVUOCSW-UHFFFAOYSA-N
XLogP5.24
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 55.24
H-Bond Donors ≤ 53
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-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
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 N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide (CID 25068624) is N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is CC(=O)Nc1ncc(NC(=O)c2c(Cl)ccc3c(Nc4cccc(C(F)(F)F)c4)noc23)cn1.
What is the InChIKey of N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
The InChIKey is ALMLNCLAVUOCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O3/c1-10(32)28-20-26-8-13(9-27-20)30-19(33)16-15(22)6-5-14-17(16)34-31-18(14)29-12-4-2-3-11(7-12)21(23,24)25/h2-9H,1H3,(H,29,31)(H,30,33)(H,26,27,28,32).
What are the key properties of N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide?
N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide has a molecular weight of 490.83 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidopyrimidin-5-yl)-6-chloro-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).