methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate

C19H12ClF7N2O3 — CID 178083470

IUPACmethyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H12ClF7N2O3/c1-8-3-9(7-28-15(8)16(30)31-2)13-6-17(32-29-13,19(25,26)27)11-4-10(18(22,23)24)5-12(20)14(11)21/h3-5,7H,6H2,1-2H3
InChIKeyMAPLAZGPCPWJRC-UHFFFAOYSA-N
MW484.76 g/mol
LogP5.57
Rot. Bonds3

About methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate

methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate (PubChem CID 178083470) has the molecular formula C19H12ClF7N2O3 and a molecular weight of 484.76 g/mol. Its IUPAC name is methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate
PubChem CID178083470
Molecular FormulaC19H12ClF7N2O3
Molecular Weight484.76 g/mol
Exact Mass484.04
IUPAC Namemethyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C19H12ClF7N2O3/c1-8-3-9(7-28-15(8)16(30)31-2)13-6-17(32-29-13,19(25,26)27)11-4-10(18(22,23)24)5-12(20)14(11)21/h3-5,7H,6H2,1-2H3
InChIKeyMAPLAZGPCPWJRC-UHFFFAOYSA-N
XLogP5.57
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.76
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide
CID 178083531
4-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-(trifluoromethyl)cyclobutyl]benzamide
CID 156532408
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide
CID 178083570
6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridazine-3-carboxamide
CID 175797502
6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-4-methylpyridine-3-carboxamide
CID 178083500
4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-cyanocyclopropyl)methyl]-2-methylbenzamide
CID 156532412
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
CID 159280292
6-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylpyridine-3-carboxylic acid
CID 178083475
CID 166529349
CID 166529349
5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
CID 156513614
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate (CID 178083470) is methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate is COC(=O)c1ncc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)cc1C.
What is the InChIKey of methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate?
The InChIKey is MAPLAZGPCPWJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF7N2O3/c1-8-3-9(7-28-15(8)16(30)31-2)13-6-17(32-29-13,19(25,26)27)11-4-10(18(22,23)24)5-12(20)14(11)21/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate?
methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate has a molecular weight of 484.76 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 178083470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).