4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C21H18Cl3F3N2O3S — CID 161442363

IUPAC4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1cc(C2=NO[C@](C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)sc1C(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C21H18Cl3F3N2O3S/c1-10-5-16(33-19(10)15(30)3-4-17(31)28-9-21(25,26)27)14-8-20(2,32-29-14)11-6-12(22)18(24)13(23)7-11/h5-7H,3-4,8-9H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyVZLFVWRCNNHCLG-FQEVSTJZSA-N
MW541.81 g/mol
LogP6.70
Rot. Bonds7

About 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 161442363) has the molecular formula C21H18Cl3F3N2O3S and a molecular weight of 541.81 g/mol. Its IUPAC name is 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID161442363
Molecular FormulaC21H18Cl3F3N2O3S
Molecular Weight541.81 g/mol
Exact Mass540.01
IUPAC Name4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1cc(C2=NO[C@](C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)sc1C(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C21H18Cl3F3N2O3S/c1-10-5-16(33-19(10)15(30)3-4-17(31)28-9-21(25,26)27)14-8-20(2,32-29-14)11-6-12(22)18(24)13(23)7-11/h5-7H,3-4,8-9H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyVZLFVWRCNNHCLG-FQEVSTJZSA-N
XLogP6.70
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.81
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 161442363) is 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cc1cc(C2=NO[C@](C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)sc1C(=O)CCC(=O)NCC(F)(F)F.
What is the InChIKey of 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VZLFVWRCNNHCLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18Cl3F3N2O3S/c1-10-5-16(33-19(10)15(30)3-4-17(31)28-9-21(25,26)27)14-8-20(2,32-29-14)11-6-12(22)18(24)13(23)7-11/h5-7H,3-4,8-9H2,1-2H3,(H,28,31)/t20-/m0/s1.
What are the key properties of 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 541.81 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[(5S)-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 161442363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).