benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C27H18F6N4O3S — CID 11592395

IUPACbenzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2cc(-c3ccc4cccnc4c3)nc(C(F)(F)F)n2)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H12F6N4.C6H6O3S/c22-20(23,24)14-5-7-15(8-6-14)29-18-11-17(30-19(31-18)21(25,26)27)13-4-3-12-2-1-9-28-16(12)10-13;7-10(8,9)6-4-2-1-3-5-6/h1-11H,(H,29,30,31);1-5H,(H,7,8,9)
InChIKeyNXPUMHZBSCZFOO-UHFFFAOYSA-N
MW592.52 g/mol
LogP7.41
Rot. Bonds4

About benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 11592395) has the molecular formula C27H18F6N4O3S and a molecular weight of 592.52 g/mol. Its IUPAC name is benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID11592395
Molecular FormulaC27H18F6N4O3S
Molecular Weight592.52 g/mol
Exact Mass592.10
IUPAC Namebenzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2cc(-c3ccc4cccnc4c3)nc(C(F)(F)F)n2)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H12F6N4.C6H6O3S/c22-20(23,24)14-5-7-15(8-6-14)29-18-11-17(30-19(31-18)21(25,26)27)13-4-3-12-2-1-9-28-16(12)10-13;7-10(8,9)6-4-2-1-3-5-6/h1-11H,(H,29,30,31);1-5H,(H,7,8,9)
InChIKeyNXPUMHZBSCZFOO-UHFFFAOYSA-N
XLogP7.41
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 11592395) is benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2cc(-c3ccc4cccnc4c3)nc(C(F)(F)F)n2)cc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is NXPUMHZBSCZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4.C6H6O3S/c22-20(23,24)14-5-7-15(8-6-14)29-18-11-17(30-19(31-18)21(25,26)27)13-4-3-12-2-1-9-28-16(12)10-13;7-10(8,9)6-4-2-1-3-5-6/h1-11H,(H,29,30,31);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 592.52 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;6-quinolin-7-yl-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11592395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).