2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide

C23H19F3N4O5S — CID 88570034

IUPAC2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCNC(=O)C(F)(F)F)s3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19F3N4O5S/c1-35-14-3-2-13-11-30(18(31)17(13)10-14)12-22(19(32)28-21(34)29-22)8-6-15-4-5-16(36-15)7-9-27-20(33)23(24,25)26/h2-5,10H,7,9,11-12H2,1H3,(H,27,33)(H2,28,29,32,34)/t22-/m1/s1
InChIKeyRPJWGBJYXNRHKM-JOCHJYFZSA-N
MW520.49 g/mol
LogP1.56
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide (PubChem CID 88570034) has the molecular formula C23H19F3N4O5S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide
PubChem CID88570034
Molecular FormulaC23H19F3N4O5S
Molecular Weight520.49 g/mol
Exact Mass520.10
IUPAC Name2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCNC(=O)C(F)(F)F)s3)NC(=O)NC1=O)C2
InChIInChI=1S/C23H19F3N4O5S/c1-35-14-3-2-13-11-30(18(31)17(13)10-14)12-22(19(32)28-21(34)29-22)8-6-15-4-5-16(36-15)7-9-27-20(33)23(24,25)26/h2-5,10H,7,9,11-12H2,1H3,(H,27,33)(H2,28,29,32,34)/t22-/m1/s1
InChIKeyRPJWGBJYXNRHKM-JOCHJYFZSA-N
XLogP1.56
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide (CID 88570034) is 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCNC(=O)C(F)(F)F)s3)NC(=O)NC1=O)C2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide?
The InChIKey is RPJWGBJYXNRHKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19F3N4O5S/c1-35-14-3-2-13-11-30(18(31)17(13)10-14)12-22(19(32)28-21(34)29-22)8-6-15-4-5-16(36-15)7-9-27-20(33)23(24,25)26/h2-5,10H,7,9,11-12H2,1H3,(H,27,33)(H2,28,29,32,34)/t22-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide has a molecular weight of 520.49 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophen-2-yl]ethyl]acetamide is sourced from PubChem (CID 88570034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).