N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide

C19H21F6N2O6PS — CID 59649312

IUPACN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1)OCC
InChIInChI=1S/C19H21F6N2O6PS/c1-3-32-34(29,33-4-2)8-12-9-35-17(26-12)27-16(28)14-7-13(30-10-18(20,21)22)5-6-15(14)31-11-19(23,24)25/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,26,27,28)
InChIKeyGCQGBGIHSGDBOM-UHFFFAOYSA-N
MW550.41 g/mol
LogP6.04
Rot. Bonds12

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide (PubChem CID 59649312) has the molecular formula C19H21F6N2O6PS and a molecular weight of 550.41 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
PubChem CID59649312
Molecular FormulaC19H21F6N2O6PS
Molecular Weight550.41 g/mol
Exact Mass550.08
IUPAC NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1)OCC
InChIInChI=1S/C19H21F6N2O6PS/c1-3-32-34(29,33-4-2)8-12-9-35-17(26-12)27-16(28)14-7-13(30-10-18(20,21)22)5-6-15(14)31-11-19(23,24)25/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,26,27,28)
InChIKeyGCQGBGIHSGDBOM-UHFFFAOYSA-N
XLogP6.04
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.41
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2-[2,4-di(propan-2-yloxy)phenyl]acetamide
CID 58266211
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[2-(4-fluorophenyl)ethoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 58265819
N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3870578
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3782425
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343
4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-amine;methane
CID 159390747
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
2-(4-ethoxyphenoxy)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 86980074
N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3657845
N'-(cyclopropanecarbonyl)-2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide
CID 1491489

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide (CID 59649312) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide is CCOP(=O)(Cc1csc(NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is GCQGBGIHSGDBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N2O6PS/c1-3-32-34(29,33-4-2)8-12-9-35-17(26-12)27-16(28)14-7-13(30-10-18(20,21)22)5-6-15(14)31-11-19(23,24)25/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 550.41 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 59649312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).