methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate

C20H16F3N3O4S — CID 121065480

IUPACmethyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)COc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H16F3N3O4S/c1-29-19(28)26-18-25-16(12-6-3-2-4-7-12)17(31-18)24-15(27)11-30-14-9-5-8-13(10-14)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyYOHDHCLCZPMGIV-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.02
Rot. Bonds6

About methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate

methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate (PubChem CID 121065480) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate
PubChem CID121065480
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Namemethyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)COc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H16F3N3O4S/c1-29-19(28)26-18-25-16(12-6-3-2-4-7-12)17(31-18)24-15(27)11-30-14-9-5-8-13(10-14)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyYOHDHCLCZPMGIV-UHFFFAOYSA-N
XLogP5.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate (CID 121065480) is methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(-c2ccccc2)c(NC(=O)COc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate?
The InChIKey is YOHDHCLCZPMGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-29-19(28)26-18-25-16(12-6-3-2-4-7-12)17(31-18)24-15(27)11-30-14-9-5-8-13(10-14)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate?
methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate has a molecular weight of 451.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-phenyl-5-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121065480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).