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

C19H10ClF4N5O2 — CID 25068511

IUPAC6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(F)c(C(F)(F)F)c3)noc12
InChIInChI=1S/C19H10ClF4N5O2/c20-13-3-2-11-16(15(13)18(30)28-10-6-25-8-26-7-10)31-29-17(11)27-9-1-4-14(21)12(5-9)19(22,23)24/h1-8H,(H,27,29)(H,28,30)
InChIKeyTVZQTYBHCROIOH-UHFFFAOYSA-N
MW451.77 g/mol
LogP5.43
Rot. Bonds4

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

6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (PubChem CID 25068511) has the molecular formula C19H10ClF4N5O2 and a molecular weight of 451.77 g/mol. Its IUPAC name is 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
PubChem CID25068511
Molecular FormulaC19H10ClF4N5O2
Molecular Weight451.77 g/mol
Exact Mass451.05
IUPAC Name6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESO=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(F)c(C(F)(F)F)c3)noc12
InChIInChI=1S/C19H10ClF4N5O2/c20-13-3-2-11-16(15(13)18(30)28-10-6-25-8-26-7-10)31-29-17(11)27-9-1-4-14(21)12(5-9)19(22,23)24/h1-8H,(H,27,29)(H,28,30)
InChIKeyTVZQTYBHCROIOH-UHFFFAOYSA-N
XLogP5.43
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.77
LogP ≤ 55.43
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-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
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-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (CID 25068511) is 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3ccc(F)c(C(F)(F)F)c3)noc12.
What is the InChIKey of 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The InChIKey is TVZQTYBHCROIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N5O2/c20-13-3-2-11-16(15(13)18(30)28-10-6-25-8-26-7-10)31-29-17(11)27-9-1-4-14(21)12(5-9)19(22,23)24/h1-8H,(H,27,29)(H,28,30).
What are the key properties of 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide has a molecular weight of 451.77 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-fluoro-3-(trifluoromethyl)anilino]-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).