N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C23H21F4N3O6S — CID 118957867

IUPACN-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCOc1ccc2c(c1)S(=O)(=O)CC21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C23H21F4N3O6S/c1-13(23(25,26)27)29(10-14-3-5-15(24)6-4-14)19(31)11-30-20(32)22(28-21(30)33)12-37(34,35)18-9-16(36-2)7-8-17(18)22/h3-9,13H,10-12H2,1-2H3,(H,28,33)/t13-,22?/m0/s1
InChIKeyIJFYNCMYUPCHRT-JHAYDQECSA-N
MW543.50 g/mol
LogP2.35
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957867) has the molecular formula C23H21F4N3O6S and a molecular weight of 543.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118957867
Molecular FormulaC23H21F4N3O6S
Molecular Weight543.50 g/mol
Exact Mass543.11
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCOc1ccc2c(c1)S(=O)(=O)CC21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C23H21F4N3O6S/c1-13(23(25,26)27)29(10-14-3-5-15(24)6-4-14)19(31)11-30-20(32)22(28-21(30)33)12-37(34,35)18-9-16(36-2)7-8-17(18)22/h3-9,13H,10-12H2,1-2H3,(H,28,33)/t13-,22?/m0/s1
InChIKeyIJFYNCMYUPCHRT-JHAYDQECSA-N
XLogP2.35
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957867) is N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is COc1ccc2c(c1)S(=O)(=O)CC21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is IJFYNCMYUPCHRT-JHAYDQECSA-N. The full InChI is InChI=1S/C23H21F4N3O6S/c1-13(23(25,26)27)29(10-14-3-5-15(24)6-4-14)19(31)11-30-20(32)22(28-21(30)33)12-37(34,35)18-9-16(36-2)7-8-17(18)22/h3-9,13H,10-12H2,1-2H3,(H,28,33)/t13-,22?/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 543.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(6-methoxy-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-1'-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).