[3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid

C23H32F3N2O4P — CID 23031343

IUPAC[3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid
SMILESCn1c(CCC(C)(N)CCP(=O)(O)O)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N2O4P/c1-22(27,14-15-33(30,31)32)13-12-19-10-11-20(28(19)2)21(29)9-4-3-6-17-7-5-8-18(16-17)23(24,25)26/h5,7-8,10-11,16H,3-4,6,9,12-15,27H2,1-2H3,(H2,30,31,32)
InChIKeyMYCDDTKZMLSNGC-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.86
Rot. Bonds12

About [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid

[3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid (PubChem CID 23031343) has the molecular formula C23H32F3N2O4P and a molecular weight of 488.49 g/mol. Its IUPAC name is [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid
PubChem CID23031343
Molecular FormulaC23H32F3N2O4P
Molecular Weight488.49 g/mol
Exact Mass488.21
IUPAC Name[3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid
SMILESCn1c(CCC(C)(N)CCP(=O)(O)O)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H32F3N2O4P/c1-22(27,14-15-33(30,31)32)13-12-19-10-11-20(28(19)2)21(29)9-4-3-6-17-7-5-8-18(16-17)23(24,25)26/h5,7-8,10-11,16H,3-4,6,9,12-15,27H2,1-2H3,(H2,30,31,32)
InChIKeyMYCDDTKZMLSNGC-UHFFFAOYSA-N
XLogP4.86
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid?
The IUPAC name of [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid (CID 23031343) is [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid.
What is the SMILES notation for [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid?
The canonical SMILES for [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid is Cn1c(CCC(C)(N)CCP(=O)(O)O)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid?
The InChIKey is MYCDDTKZMLSNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N2O4P/c1-22(27,14-15-33(30,31)32)13-12-19-10-11-20(28(19)2)21(29)9-4-3-6-17-7-5-8-18(16-17)23(24,25)26/h5,7-8,10-11,16H,3-4,6,9,12-15,27H2,1-2H3,(H2,30,31,32).
What are the key properties of [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid?
[3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid has a molecular weight of 488.49 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-methyl-5-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]pentyl]phosphonic acid is sourced from PubChem (CID 23031343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).