N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide

C27H21F4N3O4S — CID 4849343

IUPACN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F4N3O4S/c1-15-24(16-7-10-18(28)11-8-16)33-26(39-15)34-25(36)17-9-12-21(22(13-17)37-2)38-14-23(35)32-20-6-4-3-5-19(20)27(29,30)31/h3-13H,14H2,1-2H3,(H,32,35)(H,33,34,36)
InChIKeySIWUYHZMMIHXAA-UHFFFAOYSA-N
MW559.54 g/mol
LogP6.55
Rot. Bonds8

About N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide

N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide (PubChem CID 4849343) has the molecular formula C27H21F4N3O4S and a molecular weight of 559.54 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide
PubChem CID4849343
Molecular FormulaC27H21F4N3O4S
Molecular Weight559.54 g/mol
Exact Mass559.12
IUPAC NameN-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F4N3O4S/c1-15-24(16-7-10-18(28)11-8-16)33-26(39-15)34-25(36)17-9-12-21(22(13-17)37-2)38-14-23(35)32-20-6-4-3-5-19(20)27(29,30)31/h3-13H,14H2,1-2H3,(H,32,35)(H,33,34,36)
InChIKeySIWUYHZMMIHXAA-UHFFFAOYSA-N
XLogP6.55
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide (CID 4849343) is N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide is COc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide?
The InChIKey is SIWUYHZMMIHXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O4S/c1-15-24(16-7-10-18(28)11-8-16)33-26(39-15)34-25(36)17-9-12-21(22(13-17)37-2)38-14-23(35)32-20-6-4-3-5-19(20)27(29,30)31/h3-13H,14H2,1-2H3,(H,32,35)(H,33,34,36).
What are the key properties of N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide?
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide has a molecular weight of 559.54 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide is sourced from PubChem (CID 4849343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).