(Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide

C92H84F12N8O4S4 — CID 139050896

IUPAC(Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/4C23H21F3N2OS/c4*1-22(2,3)17-11-9-15(10-12-17)18(14-30-23(24,25)26)21(29)28-19-8-4-6-16-7-5-13-27-20(16)19/h4*4-14H,1-3H3,(H,28,29)/b4*18-14-
InChIKeyWRYGBCRFZZFFQX-PZJWATDVSA-N
MW1721.98 g/mol
LogP27.06
Rot. Bonds16

About (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide

(Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide (PubChem CID 139050896) has the molecular formula C92H84F12N8O4S4 and a molecular weight of 1721.98 g/mol. Its IUPAC name is (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide
PubChem CID139050896
Molecular FormulaC92H84F12N8O4S4
Molecular Weight1721.98 g/mol
Exact Mass1720.53
IUPAC Name(Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/4C23H21F3N2OS/c4*1-22(2,3)17-11-9-15(10-12-17)18(14-30-23(24,25)26)21(29)28-19-8-4-6-16-7-5-13-27-20(16)19/h4*4-14H,1-3H3,(H,28,29)/b4*18-14-
InChIKeyWRYGBCRFZZFFQX-PZJWATDVSA-N
XLogP27.06
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.98
LogP ≤ 527.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide?
The IUPAC name of (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide (CID 139050896) is (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide?
The canonical SMILES for (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide is CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.CC(C)(C)c1ccc(/C(=C/SC(F)(F)F)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide?
The InChIKey is WRYGBCRFZZFFQX-PZJWATDVSA-N. The full InChI is InChI=1S/4C23H21F3N2OS/c4*1-22(2,3)17-11-9-15(10-12-17)18(14-30-23(24,25)26)21(29)28-19-8-4-6-16-7-5-13-27-20(16)19/h4*4-14H,1-3H3,(H,28,29)/b4*18-14-.
What are the key properties of (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide?
(Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide has a molecular weight of 1721.98 g/mol, XLogP of 27.06, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-tert-butylphenyl)-N-quinolin-8-yl-3-(trifluoromethylsulfanyl)prop-2-enamide is sourced from PubChem (CID 139050896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).