N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C20H18F4N4O2S2 — CID 58456232

IUPACN-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(F)CCS(=O)(=O)CC3)s2)c1
InChIInChI=1S/C20H18F4N4O2S2/c1-12-8-13(10-14(9-12)27-18-25-5-2-16(28-18)20(22,23)24)15-11-26-17(31-15)19(21)3-6-32(29,30)7-4-19/h2,5,8-11H,3-4,6-7H2,1H3,(H,25,27,28)
InChIKeyKCFXRFDODNURMD-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.04
Rot. Bonds4

About N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58456232) has the molecular formula C20H18F4N4O2S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58456232
Molecular FormulaC20H18F4N4O2S2
Molecular Weight486.52 g/mol
Exact Mass486.08
IUPAC NameN-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(F)CCS(=O)(=O)CC3)s2)c1
InChIInChI=1S/C20H18F4N4O2S2/c1-12-8-13(10-14(9-12)27-18-25-5-2-16(28-18)20(22,23)24)15-11-26-17(31-15)19(21)3-6-32(29,30)7-4-19/h2,5,8-11H,3-4,6-7H2,1H3,(H,25,27,28)
InChIKeyKCFXRFDODNURMD-UHFFFAOYSA-N
XLogP5.04
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 58456232) is N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(F)CCS(=O)(=O)CC3)s2)c1.
What is the InChIKey of N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KCFXRFDODNURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2S2/c1-12-8-13(10-14(9-12)27-18-25-5-2-16(28-18)20(22,23)24)15-11-26-17(31-15)19(21)3-6-32(29,30)7-4-19/h2,5,8-11H,3-4,6-7H2,1H3,(H,25,27,28).
What are the key properties of N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 486.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-fluoro-1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58456232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).