tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)

C64H68F4N8O12 — CID 139091766

IUPACtetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)
SMILESC[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/4C10H11FO2.4C6H6N2O/c4*1-7(6-10(12)13)8-2-4-9(11)5-3-8;4*7-6(9)5-1-3-8-4-2-5/h4*2-5,7H,6H2,1H3,(H,12,13);4*1-4H,(H2,7,9)/t4*7-;;;;/m0000..../s1
InChIKeyFCHIZJHIMPMQLE-OTIBMUCKSA-N
MW1217.28 g/mol
LogP10.34
Rot. Bonds16

About tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)

tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide) (PubChem CID 139091766) has the molecular formula C64H68F4N8O12 and a molecular weight of 1217.28 g/mol. Its IUPAC name is tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide).

Molecular Properties

Compound Nametetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)
PubChem CID139091766
Molecular FormulaC64H68F4N8O12
Molecular Weight1217.28 g/mol
Exact Mass1216.49
IUPAC Nametetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)
SMILESC[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/4C10H11FO2.4C6H6N2O/c4*1-7(6-10(12)13)8-2-4-9(11)5-3-8;4*7-6(9)5-1-3-8-4-2-5/h4*2-5,7H,6H2,1H3,(H,12,13);4*1-4H,(H2,7,9)/t4*7-;;;;/m0000..../s1
InChIKeyFCHIZJHIMPMQLE-OTIBMUCKSA-N
XLogP10.34
TPSA373.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.28
LogP ≤ 510.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)?
The IUPAC name of tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide) (CID 139091766) is tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide).
What is the SMILES notation for tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)?
The canonical SMILES for tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide) is C[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.C[C@@H](CC(=O)O)c1ccc(F)cc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.
What is the InChIKey of tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)?
The InChIKey is FCHIZJHIMPMQLE-OTIBMUCKSA-N. The full InChI is InChI=1S/4C10H11FO2.4C6H6N2O/c4*1-7(6-10(12)13)8-2-4-9(11)5-3-8;4*7-6(9)5-1-3-8-4-2-5/h4*2-5,7H,6H2,1H3,(H,12,13);4*1-4H,(H2,7,9)/t4*7-;;;;/m0000..../s1.
What are the key properties of tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)?
tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide) has a molecular weight of 1217.28 g/mol, XLogP of 10.34, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide) is sourced from PubChem (CID 139091766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).