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

C28H23F2N5O3 — CID 147563431

IUPAC4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1C(=O)O)cc(=O)n2C
InChIInChI=1S/C28H23F2N5O3/c1-31-24-12-11-21-26(32-24)22(15-25(36)33(21)2)35-14-13-34(16-23(35)28(37)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,(H,37,38)
InChIKeyFTBVGKKVKUXAGO-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.13
Rot. Bonds5

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

4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid (PubChem CID 147563431) has the molecular formula C28H23F2N5O3 and a molecular weight of 515.52 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-carboxylic acid.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid
PubChem CID147563431
Molecular FormulaC28H23F2N5O3
Molecular Weight515.52 g/mol
Exact Mass515.18
IUPAC Name4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1C(=O)O)cc(=O)n2C
InChIInChI=1S/C28H23F2N5O3/c1-31-24-12-11-21-26(32-24)22(15-25(36)33(21)2)35-14-13-34(16-23(35)28(37)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,(H,37,38)
InChIKeyFTBVGKKVKUXAGO-UHFFFAOYSA-N
XLogP4.13
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.13
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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Related Compounds

4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 153472472
4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472716
4-[(2S)-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 148967601
4-[(2S,5R)-4-[(4-fluorophenyl)-(4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 147261215
4-[(2S,5R)-4-[(4-fluorophenyl)-(6-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153115363
4-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 165381288
4-[(2S,5R)-4-[(4-fluorophenyl)-pyrazin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472541
4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153269887
4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 147031397
4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile
CID 153472576
4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472552
4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid
CID 169426165

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-carboxylic acid?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid (CID 147563431) is 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1C(=O)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-carboxylic acid?
The InChIKey is FTBVGKKVKUXAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O3/c1-31-24-12-11-21-26(32-24)22(15-25(36)33(21)2)35-14-13-34(16-23(35)28(37)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,(H,37,38).
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-carboxylic acid?
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid has a molecular weight of 515.52 g/mol, XLogP of 4.13, 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-carboxylic acid is sourced from PubChem (CID 147563431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).