N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane

C22H20ClF5N2O3S — CID 156722458

IUPACN-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.CCc1sc(-c2cc(O)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1CO
InChIInChI=1S/C19H15ClF2N2O3S.C3H5F3/c1-2-16-14(8-25)23-19(28-16)9-7-15(26)10(6-13(9)22)18(27)24-17-11(20)4-3-5-12(17)21;1-2-3(4,5)6/h3-7,25-26H,2,8H2,1H3,(H,24,27);2H2,1H3
InChIKeyZALPFWZKKHPQMF-UHFFFAOYSA-N
MW522.92 g/mol
LogP6.71
Rot. Bonds5

About N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane

N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane (PubChem CID 156722458) has the molecular formula C22H20ClF5N2O3S and a molecular weight of 522.92 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane
PubChem CID156722458
Molecular FormulaC22H20ClF5N2O3S
Molecular Weight522.92 g/mol
Exact Mass522.08
IUPAC NameN-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.CCc1sc(-c2cc(O)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1CO
InChIInChI=1S/C19H15ClF2N2O3S.C3H5F3/c1-2-16-14(8-25)23-19(28-16)9-7-15(26)10(6-13(9)22)18(27)24-17-11(20)4-3-5-12(17)21;1-2-3(4,5)6/h3-7,25-26H,2,8H2,1H3,(H,24,27);2H2,1H3
InChIKeyZALPFWZKKHPQMF-UHFFFAOYSA-N
XLogP6.71
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 122476710
N-(2-chloro-6-fluorocyclohexa-1,5-dien-1-yl)-4-[4-ethyl-5-(nitrosomethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide
CID 170449807
ethyl 5-acetyl-2-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,3-thiazole-4-carboxylate
CID 175287992
3-chloro-6-[4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxamide
CID 156722580
N-(2-chloro-6-fluorophenyl)-3,4-dihydroxybenzamide
CID 107728554
5-chloro-N-(2-chloro-6-fluorophenyl)-2-(methylamino)pyridine-4-carboxamide
CID 114924765
N-(2-chloro-6-fluorophenyl)-2-(ethylamino)-3-fluoropyridine-4-carboxamide
CID 105387655
N-(2-chloro-6-fluorophenyl)-4-[1-cyclopropyl-2-(hydroxymethyl)imidazol-4-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 171574221
[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-[(3-fluoropyrrolidine-1-carbonyl)amino]phenyl] hypofluorite;1,1,1-trifluoropropane
CID 156644014
2-chloro-N-(2,6-diethylphenyl)-4,5-difluorobenzamide
CID 1252541
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470393
N-(2-chloro-6-fluorophenyl)-3,5-dihydroxybenzamide
CID 107704313

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane (CID 156722458) is N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane is CCC(F)(F)F.CCc1sc(-c2cc(O)c(C(=O)Nc3c(F)cccc3Cl)cc2F)nc1CO.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane?
The InChIKey is ZALPFWZKKHPQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3S.C3H5F3/c1-2-16-14(8-25)23-19(28-16)9-7-15(26)10(6-13(9)22)18(27)24-17-11(20)4-3-5-12(17)21;1-2-3(4,5)6/h3-7,25-26H,2,8H2,1H3,(H,24,27);2H2,1H3.
What are the key properties of N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane?
N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane has a molecular weight of 522.92 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-4-[5-ethyl-4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzamide;1,1,1-trifluoropropane is sourced from PubChem (CID 156722458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).