7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide

C27H40F2N2O3 — CID 118160335

IUPAC7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
SMILESCCNC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1C=C[C@@H](O)[C@@H](C)CCCc1ccccc1
InChIInChI=1S/C27H40F2N2O3/c1-3-30-25(33)16-9-4-5-10-19-31-23(20-27(28,29)26(31)34)17-18-24(32)21(2)12-11-15-22-13-7-6-8-14-22/h6-8,13-14,17-18,21,23-24,32H,3-5,9-12,15-16,19-20H2,1-2H3,(H,30,33)/t21-,23-,24+/m0/s1
InChIKeyAHEUJCDCESUVAG-OEMFJLHTSA-N
MW478.62 g/mol
LogP4.89
Rot. Bonds15

About 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide

7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide (PubChem CID 118160335) has the molecular formula C27H40F2N2O3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide.

Molecular Properties

Compound Name7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
PubChem CID118160335
Molecular FormulaC27H40F2N2O3
Molecular Weight478.62 g/mol
Exact Mass478.30
IUPAC Name7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
SMILESCCNC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1C=C[C@@H](O)[C@@H](C)CCCc1ccccc1
InChIInChI=1S/C27H40F2N2O3/c1-3-30-25(33)16-9-4-5-10-19-31-23(20-27(28,29)26(31)34)17-18-24(32)21(2)12-11-15-22-13-7-6-8-14-22/h6-8,13-14,17-18,21,23-24,32H,3-5,9-12,15-16,19-20H2,1-2H3,(H,30,33)/t21-,23-,24+/m0/s1
InChIKeyAHEUJCDCESUVAG-OEMFJLHTSA-N
XLogP4.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide
CID 118160331
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160061
7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949916
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 160570449
methyl 7-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160442
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72949739
7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160184
[5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophen-2-yl] methyl carbonate
CID 122598013
methyl 5-[3-[(5R)-3,3-difluoro-5-[(4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 154150948
5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160012
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160329
5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160197

Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide?
The IUPAC name of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide (CID 118160335) is 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide.
What is the SMILES notation for 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide?
The canonical SMILES for 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide is CCNC(=O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1C=C[C@@H](O)[C@@H](C)CCCc1ccccc1.
What is the InChIKey of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide?
The InChIKey is AHEUJCDCESUVAG-OEMFJLHTSA-N. The full InChI is InChI=1S/C27H40F2N2O3/c1-3-30-25(33)16-9-4-5-10-19-31-23(20-27(28,29)26(31)34)17-18-24(32)21(2)12-11-15-22-13-7-6-8-14-22/h6-8,13-14,17-18,21,23-24,32H,3-5,9-12,15-16,19-20H2,1-2H3,(H,30,33)/t21-,23-,24+/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide?
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide has a molecular weight of 478.62 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]-N-ethylheptanamide is sourced from PubChem (CID 118160335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).