4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C24H23F4N5O — CID 147445549

IUPAC4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(Cc3c(F)cccc3C(F)(F)F)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C24H23F4N5O/c1-14-12-33(20-10-22(34)31(4)19-8-9-21(29-3)30-23(19)20)15(2)11-32(14)13-16-17(24(26,27)28)6-5-7-18(16)25/h5-10,14-15H,11-13H2,1-2,4H3/t14-,15+/m1/s1
InChIKeyDXAZRFHJTWBYTQ-CABCVRRESA-N
MW473.47 g/mol
LogP4.74
Rot. Bonds3

About 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 147445549) has the molecular formula C24H23F4N5O and a molecular weight of 473.47 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID147445549
Molecular FormulaC24H23F4N5O
Molecular Weight473.47 g/mol
Exact Mass473.18
IUPAC Name4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(Cc3c(F)cccc3C(F)(F)F)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C24H23F4N5O/c1-14-12-33(20-10-22(34)31(4)19-8-9-21(29-3)30-23(19)20)15(2)11-32(14)13-16-17(24(26,27)28)6-5-7-18(16)25/h5-10,14-15H,11-13H2,1-2,4H3/t14-,15+/m1/s1
InChIKeyDXAZRFHJTWBYTQ-CABCVRRESA-N
XLogP4.74
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(2S,5R)-4-[(2-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466195
8-[(2S,5R)-4-[Bis(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 146466537
8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466595
N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
CID 162673782
US11866430, Example 217
CID 151840465
1-(6-Amino-2-isopropyl-4-methyl-3-pyridyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 150389722
US11866430, Example 224
CID 151870457
7-[2-(difluoromethyl)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one
CID 153292366
US11584747, Example 118
CID 156114290
US11584747, Example 257
CID 156114294
US11584747, Example 315
CID 156114307
US11584747, Example 120
CID 156114308

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 147445549) is 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(Cc3c(F)cccc3C(F)(F)F)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is DXAZRFHJTWBYTQ-CABCVRRESA-N. The full InChI is InChI=1S/C24H23F4N5O/c1-14-12-33(20-10-22(34)31(4)19-8-9-21(29-3)30-23(19)20)15(2)11-32(14)13-16-17(24(26,27)28)6-5-7-18(16)25/h5-10,14-15H,11-13H2,1-2,4H3/t14-,15+/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 473.47 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 147445549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).