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

C25H35FN2O3 — CID 93001008

IUPACN-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C[C@@H]1CN(Cc2cc(C)c(C)o2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C25H35FN2O3/c1-17(2)25(29)28(9-10-30-5)14-21-13-27(15-23-11-18(3)19(4)31-23)16-24(21)20-7-6-8-22(26)12-20/h6-8,11-12,17,21,24H,9-10,13-16H2,1-5H3/t21-,24-/m0/s1
InChIKeyPEYPYEUNCXYNSV-URXFXBBRSA-N
MW430.56 g/mol
LogP4.38
Rot. Bonds9

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

N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 93001008) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID93001008
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC NameN-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C[C@@H]1CN(Cc2cc(C)c(C)o2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C25H35FN2O3/c1-17(2)25(29)28(9-10-30-5)14-21-13-27(15-23-11-18(3)19(4)31-23)16-24(21)20-7-6-8-22(26)12-20/h6-8,11-12,17,21,24H,9-10,13-16H2,1-5H3/t21-,24-/m0/s1
InChIKeyPEYPYEUNCXYNSV-URXFXBBRSA-N
XLogP4.38
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.38
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-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 93001008) is N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(C[C@@H]1CN(Cc2cc(C)c(C)o2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is PEYPYEUNCXYNSV-URXFXBBRSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-17(2)25(29)28(9-10-30-5)14-21-13-27(15-23-11-18(3)19(4)31-23)16-24(21)20-7-6-8-22(26)12-20/h6-8,11-12,17,21,24H,9-10,13-16H2,1-5H3/t21-,24-/m0/s1.
What are the key properties of N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[[(3S,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 430.56 g/mol, XLogP of 4.38, 9 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-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 93001008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).