4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide

C28H24F2N6O2 — CID 153472472

IUPAC4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1C(N)=O)cc(=O)n2C
InChIInChI=1S/C28H24F2N6O2/c1-32-24-12-11-21-26(33-24)22(15-25(37)34(21)2)36-14-13-35(16-23(36)28(31)38)27(17-3-7-19(29)8-4-17)18-5-9-20(30)10-6-18/h3-12,15,23,27H,13-14,16H2,2H3,(H2,31,38)
InChIKeyBOUADMSUTNUBFA-UHFFFAOYSA-N
MW514.54 g/mol
LogP3.53
Rot. Bonds5

About 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide

4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide (PubChem CID 153472472) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
PubChem CID153472472
Molecular FormulaC28H24F2N6O2
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1C(N)=O)cc(=O)n2C
InChIInChI=1S/C28H24F2N6O2/c1-32-24-12-11-21-26(33-24)22(15-25(37)34(21)2)36-14-13-35(16-23(36)28(31)38)27(17-3-7-19(29)8-4-17)18-5-9-20(30)10-6-18/h3-12,15,23,27H,13-14,16H2,2H3,(H2,31,38)
InChIKeyBOUADMSUTNUBFA-UHFFFAOYSA-N
XLogP3.53
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide (CID 153472472) is 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1C(N)=O)cc(=O)n2C.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide?
The InChIKey is BOUADMSUTNUBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-32-24-12-11-21-26(33-24)22(15-25(37)34(21)2)36-14-13-35(16-23(36)28(31)38)27(17-3-7-19(29)8-4-17)18-5-9-20(30)10-6-18/h3-12,15,23,27H,13-14,16H2,2H3,(H2,31,38).
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide?
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide is sourced from PubChem (CID 153472472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).