(4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate

C41H52F2N2O3 — CID 57236775

IUPAC(4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
SMILESCOc1ccc(COC(=O)[C@@H](C2CCCCC2)N2C[C@H](CN3CCC(CCC(F)(F)c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C41H52F2N2O3/c1-47-37-19-17-32(18-20-37)30-48-40(46)39(34-13-7-3-8-14-34)45-28-35(38(29-45)33-11-5-2-6-12-33)27-44-25-22-31(23-26-44)21-24-41(42,43)36-15-9-4-10-16-36/h2,4-6,9-12,15-20,31,34-35,38-39H,3,7-8,13-14,21-30H2,1H3/t35-,38+,39+/m0/s1
InChIKeyXRNFESOAUODNQX-HIBAWFODSA-N
MW658.87 g/mol
LogP8.69
Rot. Bonds13

About (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate

(4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate (PubChem CID 57236775) has the molecular formula C41H52F2N2O3 and a molecular weight of 658.87 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
PubChem CID57236775
Molecular FormulaC41H52F2N2O3
Molecular Weight658.87 g/mol
Exact Mass658.39
IUPAC Name(4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
SMILESCOc1ccc(COC(=O)[C@@H](C2CCCCC2)N2C[C@H](CN3CCC(CCC(F)(F)c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C41H52F2N2O3/c1-47-37-19-17-32(18-20-37)30-48-40(46)39(34-13-7-3-8-14-34)45-28-35(38(29-45)33-11-5-2-6-12-33)27-44-25-22-31(23-26-44)21-24-41(42,43)36-15-9-4-10-16-36/h2,4-6,9-12,15-20,31,34-35,38-39H,3,7-8,13-14,21-30H2,1H3/t35-,38+,39+/m0/s1
InChIKeyXRNFESOAUODNQX-HIBAWFODSA-N
XLogP8.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
The IUPAC name of (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate (CID 57236775) is (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
The canonical SMILES for (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate is COc1ccc(COC(=O)[C@@H](C2CCCCC2)N2C[C@H](CN3CCC(CCC(F)(F)c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
The InChIKey is XRNFESOAUODNQX-HIBAWFODSA-N. The full InChI is InChI=1S/C41H52F2N2O3/c1-47-37-19-17-32(18-20-37)30-48-40(46)39(34-13-7-3-8-14-34)45-28-35(38(29-45)33-11-5-2-6-12-33)27-44-25-22-31(23-26-44)21-24-41(42,43)36-15-9-4-10-16-36/h2,4-6,9-12,15-20,31,34-35,38-39H,3,7-8,13-14,21-30H2,1H3/t35-,38+,39+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
(4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate has a molecular weight of 658.87 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate is sourced from PubChem (CID 57236775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).