1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C26H32F2N2O5 — CID 155595731

IUPAC1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCOc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
InChIInChI=1S/C26H32F2N2O5/c1-18-21(34-2)13-20(14-22(18)35-3)15-30(12-8-7-11-19-9-5-4-6-10-19)24(33)29-25(23(31)32)16-26(27,28)17-25/h4-6,9-10,13-14H,7-8,11-12,15-17H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyAOMYCYUNRGAILP-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.80
Rot. Bonds11

About 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 155595731) has the molecular formula C26H32F2N2O5 and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID155595731
Molecular FormulaC26H32F2N2O5
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Name1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCOc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
InChIInChI=1S/C26H32F2N2O5/c1-18-21(34-2)13-20(14-22(18)35-3)15-30(12-8-7-11-19-9-5-4-6-10-19)24(33)29-25(23(31)32)16-26(27,28)17-25/h4-6,9-10,13-14H,7-8,11-12,15-17H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyAOMYCYUNRGAILP-UHFFFAOYSA-N
XLogP4.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 155595731) is 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C.
What is the InChIKey of 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is AOMYCYUNRGAILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O5/c1-18-21(34-2)13-20(14-22(18)35-3)15-30(12-8-7-11-19-9-5-4-6-10-19)24(33)29-25(23(31)32)16-26(27,28)17-25/h4-6,9-10,13-14H,7-8,11-12,15-17H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 490.55 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,5-dimethoxy-4-methylphenyl)methyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 155595731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).