N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide

C26H22F2N4O4S — CID 23646423

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide
SMILESO=C1CC(c2ccc(C[C@H](NC(=O)C(F)(F)c3ccccc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C26H22F2N4O4S/c27-26(28,18-6-2-1-3-7-18)25(34)31-21(24-29-19-8-4-5-9-20(19)30-24)14-16-10-12-17(13-11-16)22-15-23(33)32-37(22,35)36/h1-13,21-22H,14-15H2,(H,29,30)(H,31,34)(H,32,33)/t21-,22?/m0/s1
InChIKeyODQNLEQDAITJRI-HMTLIYDFSA-N
MW524.55 g/mol
LogP3.65
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide (PubChem CID 23646423) has the molecular formula C26H22F2N4O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide
PubChem CID23646423
Molecular FormulaC26H22F2N4O4S
Molecular Weight524.55 g/mol
Exact Mass524.13
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide
SMILESO=C1CC(c2ccc(C[C@H](NC(=O)C(F)(F)c3ccccc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C26H22F2N4O4S/c27-26(28,18-6-2-1-3-7-18)25(34)31-21(24-29-19-8-4-5-9-20(19)30-24)14-16-10-12-17(13-11-16)22-15-23(33)32-37(22,35)36/h1-13,21-22H,14-15H2,(H,29,30)(H,31,34)(H,32,33)/t21-,22?/m0/s1
InChIKeyODQNLEQDAITJRI-HMTLIYDFSA-N
XLogP3.65
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide (CID 23646423) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide is O=C1CC(c2ccc(C[C@H](NC(=O)C(F)(F)c3ccccc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide?
The InChIKey is ODQNLEQDAITJRI-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H22F2N4O4S/c27-26(28,18-6-2-1-3-7-18)25(34)31-21(24-29-19-8-4-5-9-20(19)30-24)14-16-10-12-17(13-11-16)22-15-23(33)32-37(22,35)36/h1-13,21-22H,14-15H2,(H,29,30)(H,31,34)(H,32,33)/t21-,22?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide has a molecular weight of 524.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide is sourced from PubChem (CID 23646423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).