N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide

C28H33FN2O3 — CID 92992817

IUPACN-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc([C@@H]2CN(Cc3cc(C)c(C)o3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1
InChIInChI=1S/C28H33FN2O3/c1-19-13-27(34-20(19)2)17-30-15-24(28(18-30)23-7-11-26(33-4)12-8-23)16-31(21(3)32)14-22-5-9-25(29)10-6-22/h5-13,24,28H,14-18H2,1-4H3/t24-,28-/m0/s1
InChIKeyVTRYEKFMEUKFQE-CUBQBAPOSA-N
MW464.58 g/mol
LogP5.31
Rot. Bonds8

About N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide

N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 92992817) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID92992817
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC NameN-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc([C@@H]2CN(Cc3cc(C)c(C)o3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1
InChIInChI=1S/C28H33FN2O3/c1-19-13-27(34-20(19)2)17-30-15-24(28(18-30)23-7-11-26(33-4)12-8-23)16-31(21(3)32)14-22-5-9-25(29)10-6-22/h5-13,24,28H,14-18H2,1-4H3/t24-,28-/m0/s1
InChIKeyVTRYEKFMEUKFQE-CUBQBAPOSA-N
XLogP5.31
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 92992817) is N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc([C@@H]2CN(Cc3cc(C)c(C)o3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1.
What is the InChIKey of N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VTRYEKFMEUKFQE-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-19-13-27(34-20(19)2)17-30-15-24(28(18-30)23-7-11-26(33-4)12-8-23)16-31(21(3)32)14-22-5-9-25(29)10-6-22/h5-13,24,28H,14-18H2,1-4H3/t24-,28-/m0/s1.
What are the key properties of N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide?
N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 464.58 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 92992817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).