N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide

C20H12F4N6OS — CID 11684019

IUPACN-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H12F4N6OS/c21-15-9-12(3-6-14(15)20(22,23)24)17-28-19(32-30-17)29-18(31)11-1-4-13(5-2-11)27-16-7-8-25-10-26-16/h1-10H,(H,25,26,27)(H,28,29,30,31)
InChIKeyBOGKRTJBBZLNHZ-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.15
Rot. Bonds5

About N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11684019) has the molecular formula C20H12F4N6OS and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11684019
Molecular FormulaC20H12F4N6OS
Molecular Weight460.42 g/mol
Exact Mass460.07
IUPAC NameN-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H12F4N6OS/c21-15-9-12(3-6-14(15)20(22,23)24)17-28-19(32-30-17)29-18(31)11-1-4-13(5-2-11)27-16-7-8-25-10-26-16/h1-10H,(H,25,26,27)(H,28,29,30,31)
InChIKeyBOGKRTJBBZLNHZ-UHFFFAOYSA-N
XLogP5.15
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11684019) is N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)ns1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is BOGKRTJBBZLNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N6OS/c21-15-9-12(3-6-14(15)20(22,23)24)17-28-19(32-30-17)29-18(31)11-1-4-13(5-2-11)27-16-7-8-25-10-26-16/h1-10H,(H,25,26,27)(H,28,29,30,31).
What are the key properties of N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 460.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11684019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).