5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C25H29F2NO4S — CID 118160175

IUPAC5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C25H29F2NO4S/c1-17(9-10-18-6-3-2-4-7-18)21(29)13-11-19-16-25(26,27)24(32)28(19)15-5-8-20-12-14-22(33-20)23(30)31/h2-4,6-7,11-14,17,19,21,29H,5,8-10,15-16H2,1H3,(H,30,31)/t17-,19-,21-/m0/s1
InChIKeyZECQOPFVRSEFGC-CUWPLCDZSA-N
MW477.57 g/mol
LogP4.80
Rot. Bonds11

About 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118160175) has the molecular formula C25H29F2NO4S and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID118160175
Molecular FormulaC25H29F2NO4S
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C25H29F2NO4S/c1-17(9-10-18-6-3-2-4-7-18)21(29)13-11-19-16-25(26,27)24(32)28(19)15-5-8-20-12-14-22(33-20)23(30)31/h2-4,6-7,11-14,17,19,21,29H,5,8-10,15-16H2,1H3,(H,30,31)/t17-,19-,21-/m0/s1
InChIKeyZECQOPFVRSEFGC-CUWPLCDZSA-N
XLogP4.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiophenecarboxylic acid, 5-(3-((2S)-2-((3R)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxo-1-pyrrolidinyl)propyl)-
CID 9934368
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 10112412
5-(3-((S)-2-((R)-4-(3-chlorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409738
5-[3-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 57403612
CP734432
CID 73755071
5-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-2-carboxylic acid
CID 57396659
5-(3-((S)-2-(4-(4-ethylphenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409693
5-(3-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409733
5-(3-((S)-2-(3-hydroxy-4-(naphthalen-2-yl)butyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409737
5-(3-((S)-2-((R)-4-(4-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409907
5-{3-[(S)-2-(4-biphenyl-3-yl-3-hydroxy-butyl)-5-oxo-pyrrolidin-1-yl]-propyl}-thiophene-2-carboxylic acid
CID 44409910
5-(3-((S)-2-(4-(3-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409917

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118160175) is 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCc1ccccc1)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is ZECQOPFVRSEFGC-CUWPLCDZSA-N. The full InChI is InChI=1S/C25H29F2NO4S/c1-17(9-10-18-6-3-2-4-7-18)21(29)13-11-19-16-25(26,27)24(32)28(19)15-5-8-20-12-14-22(33-20)23(30)31/h2-4,6-7,11-14,17,19,21,29H,5,8-10,15-16H2,1H3,(H,30,31)/t17-,19-,21-/m0/s1.
What are the key properties of 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118160175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).