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

C21H14ClF10N3O3S — CID 156513614

IUPAC5-[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
SMILESCc1cc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C21H14ClF10N3O3S/c1-8-2-13(39-16(8)17(37)33-6-14(36)34-7-19(24,25)26)12-5-18(38-35-12,21(30,31)32)10-3-9(20(27,28)29)4-11(22)15(10)23/h2-4H,5-7H2,1H3,(H,33,37)(H,34,36)
InChIKeyWHBIQDPQOXRBHA-UHFFFAOYSA-N
MW613.86 g/mol
LogP5.86
Rot. Bonds6

About 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

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 (PubChem CID 156513614) has the molecular formula C21H14ClF10N3O3S and a molecular weight of 613.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID156513614
Molecular FormulaC21H14ClF10N3O3S
Molecular Weight613.86 g/mol
Exact Mass613.03
IUPAC Name5-[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
SMILESCc1cc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C21H14ClF10N3O3S/c1-8-2-13(39-16(8)17(37)33-6-14(36)34-7-19(24,25)26)12-5-18(38-35-12,21(30,31)32)10-3-9(20(27,28)29)4-11(22)15(10)23/h2-4H,5-7H2,1H3,(H,33,37)(H,34,36)
InChIKeyWHBIQDPQOXRBHA-UHFFFAOYSA-N
XLogP5.86
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 86658037
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide
CID 130356700
[1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate
CID 118035753
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
methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate
CID 178083470
5-[5-(3-chloro-2,6-difluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-N-(5,5,5-trifluoro-2-oxopentyl)thiophene-2-carboxamide
CID 161376109
2-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
CID 141447155
4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 122609622
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
N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 71467871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2=NOC(c3cc(C(F)(F)F)cc(Cl)c3F)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WHBIQDPQOXRBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF10N3O3S/c1-8-2-13(39-16(8)17(37)33-6-14(36)34-7-19(24,25)26)12-5-18(38-35-12,21(30,31)32)10-3-9(20(27,28)29)4-11(22)15(10)23/h2-4H,5-7H2,1H3,(H,33,37)(H,34,36).
What are the key properties of 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?
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 has a molecular weight of 613.86 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156513614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).