[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium

C25H30FN2O3+ — CID 6973540

IUPAC[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCC[C@H](C)NC(=O)c1ccc(C[NH+](Cc2ccc(OC)cc2)Cc2cccc(F)c2)o1
InChIInChI=1S/C25H29FN2O3/c1-4-18(2)27-25(29)24-13-12-23(31-24)17-28(16-20-6-5-7-21(26)14-20)15-19-8-10-22(30-3)11-9-19/h5-14,18H,4,15-17H2,1-3H3,(H,27,29)/p+1/t18-/m0/s1
InChIKeyWXZHHINLCUDVNV-SFHVURJKSA-O
MW425.52 g/mol
LogP3.74
Rot. Bonds10

About [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium

[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium (PubChem CID 6973540) has the molecular formula C25H30FN2O3+ and a molecular weight of 425.52 g/mol. Its IUPAC name is [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium
PubChem CID6973540
Molecular FormulaC25H30FN2O3+
Molecular Weight425.52 g/mol
Exact Mass425.22
IUPAC Name[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCC[C@H](C)NC(=O)c1ccc(C[NH+](Cc2ccc(OC)cc2)Cc2cccc(F)c2)o1
InChIInChI=1S/C25H29FN2O3/c1-4-18(2)27-25(29)24-13-12-23(31-24)17-28(16-20-6-5-7-21(26)14-20)15-19-8-10-22(30-3)11-9-19/h5-14,18H,4,15-17H2,1-3H3,(H,27,29)/p+1/t18-/m0/s1
InChIKeyWXZHHINLCUDVNV-SFHVURJKSA-O
XLogP3.74
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium with MolForge

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Related Compounds

benzyl-[(4-methoxyphenyl)methyl]-[[5-[[(2S)-3-methylbutan-2-yl]carbamoyl]furan-2-yl]methyl]azanium
CID 7417814
N-butan-2-yl-5-[[(3-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-carboxamide
CID 42750705
benzyl-[[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl]-methylazanium
CID 6945953
N-butan-2-yl-5-[[cyclohexyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-carboxamide
CID 3652203
benzyl-[[5-(2-methoxyethylcarbamoyl)furan-2-yl]methyl]-[(3-methoxyphenyl)methyl]azanium
CID 7296563
benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium
CID 7218719
5-fluoro-N-[1-(3-methoxyphenyl)propan-2-yl]-1-benzofuran-2-carboxamide
CID 86967824
3-N-butan-2-yl-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051458
5-[[(3,4-dimethoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)furan-2-carboxamide
CID 42751023
N-[(2S)-butan-2-yl]-5-[(dibenzylamino)methyl]furan-2-carboxamide
CID 7482215
5-(aminomethyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]furan-2-carboxamide
CID 81373778
5-(3-fluorophenyl)-N'-(4-methoxybenzoyl)furan-2-carbohydrazide
CID 24900154

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium (CID 6973540) is [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium is CC[C@H](C)NC(=O)c1ccc(C[NH+](Cc2ccc(OC)cc2)Cc2cccc(F)c2)o1.
What is the InChIKey of [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is WXZHHINLCUDVNV-SFHVURJKSA-O. The full InChI is InChI=1S/C25H29FN2O3/c1-4-18(2)27-25(29)24-13-12-23(31-24)17-28(16-20-6-5-7-21(26)14-20)15-19-8-10-22(30-3)11-9-19/h5-14,18H,4,15-17H2,1-3H3,(H,27,29)/p+1/t18-/m0/s1.
What are the key properties of [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium?
[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 425.52 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 6973540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).