(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide

C26H24F6N2O2S2 — CID 143382883

IUPAC(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide
SMILESC/C(=C\C(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)Sc1cc(F)c(F)cc1F)C(F)(F)F
InChIInChI=1S/C26H24F6N2O2S2/c1-16(26(30,31)32)10-25(36)33-22(11-17-6-3-2-4-7-17)23(35)15-34(14-18-8-5-9-37-18)38-24-13-20(28)19(27)12-21(24)29/h2-10,12-13,22-23,35H,11,14-15H2,1H3,(H,33,36)/b16-10+
InChIKeyFULISONFLANBDQ-MHWRWJLKSA-N
MW574.61 g/mol
LogP6.27
Rot. Bonds11

About (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide

(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide (PubChem CID 143382883) has the molecular formula C26H24F6N2O2S2 and a molecular weight of 574.61 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide
PubChem CID143382883
Molecular FormulaC26H24F6N2O2S2
Molecular Weight574.61 g/mol
Exact Mass574.12
IUPAC Name(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide
SMILESC/C(=C\C(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)Sc1cc(F)c(F)cc1F)C(F)(F)F
InChIInChI=1S/C26H24F6N2O2S2/c1-16(26(30,31)32)10-25(36)33-22(11-17-6-3-2-4-7-17)23(35)15-34(14-18-8-5-9-37-18)38-24-13-20(28)19(27)12-21(24)29/h2-10,12-13,22-23,35H,11,14-15H2,1H3,(H,33,36)/b16-10+
InChIKeyFULISONFLANBDQ-MHWRWJLKSA-N
XLogP6.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide (CID 143382883) is (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide is C/C(=C\C(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)Sc1cc(F)c(F)cc1F)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide?
The InChIKey is FULISONFLANBDQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H24F6N2O2S2/c1-16(26(30,31)32)10-25(36)33-22(11-17-6-3-2-4-7-17)23(35)15-34(14-18-8-5-9-37-18)38-24-13-20(28)19(27)12-21(24)29/h2-10,12-13,22-23,35H,11,14-15H2,1H3,(H,33,36)/b16-10+.
What are the key properties of (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide?
(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide has a molecular weight of 574.61 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 143382883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).