2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C21H16F6N2O4S — CID 10323913

IUPAC2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)c(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)cc1OC
InChIInChI=1S/C21H16F6N2O4S/c1-31-14-7-6-12(9-15(14)32-2)19-29-17(20(22,23)24)16(34-19)18(30)28-10-11-4-3-5-13(8-11)33-21(25,26)27/h3-9H,10H2,1-2H3,(H,28,30)
InChIKeyNBCVPGBFLFCBIS-UHFFFAOYSA-N
MW506.42 g/mol
LogP5.67
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 10323913) has the molecular formula C21H16F6N2O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID10323913
Molecular FormulaC21H16F6N2O4S
Molecular Weight506.42 g/mol
Exact Mass506.07
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)c(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)cc1OC
InChIInChI=1S/C21H16F6N2O4S/c1-31-14-7-6-12(9-15(14)32-2)19-29-17(20(22,23)24)16(34-19)18(30)28-10-11-4-3-5-13(8-11)33-21(25,26)27/h3-9H,10H2,1-2H3,(H,28,30)
InChIKeyNBCVPGBFLFCBIS-UHFFFAOYSA-N
XLogP5.67
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 10323913) is 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C(F)(F)F)c(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is NBCVPGBFLFCBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O4S/c1-31-14-7-6-12(9-15(14)32-2)19-29-17(20(22,23)24)16(34-19)18(30)28-10-11-4-3-5-13(8-11)33-21(25,26)27/h3-9H,10H2,1-2H3,(H,28,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 506.42 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10323913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).