(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane

C27H27ClFN5O5 — CID 166627767

IUPAC(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane
SMILESCC.C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cc(F)ccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C25H21ClFN5O5.C2H6/c1-15(22(33)34)13-32-24(35)30-23(31(25(32)36)14-16-2-4-17(26)5-3-16)29-19-6-8-20(9-7-19)37-21-12-18(27)10-11-28-21;1-2/h2-12,15H,13-14H2,1H3,(H,33,34)(H,29,30,35);1-2H3/t15-;/m0./s1
InChIKeyFLSAFZMZPVVWGY-RSAXXLAASA-N
MW555.99 g/mol
LogP4.92
Rot. Bonds9

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane (PubChem CID 166627767) has the molecular formula C27H27ClFN5O5 and a molecular weight of 555.99 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane.

Molecular Properties

Compound Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane
PubChem CID166627767
Molecular FormulaC27H27ClFN5O5
Molecular Weight555.99 g/mol
Exact Mass555.17
IUPAC Name(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane
SMILESCC.C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cc(F)ccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIInChI=1S/C25H21ClFN5O5.C2H6/c1-15(22(33)34)13-32-24(35)30-23(31(25(32)36)14-16-2-4-17(26)5-3-16)29-19-6-8-20(9-7-19)37-21-12-18(27)10-11-28-21;1-2/h2-12,15H,13-14H2,1H3,(H,33,34)(H,29,30,35);1-2H3/t15-;/m0./s1
InChIKeyFLSAFZMZPVVWGY-RSAXXLAASA-N
XLogP4.92
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane with MolForge

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Related Compounds

CID 117752163
CID 117752163
CID 89640043
CID 89640043
CID 89640134
CID 89640134
CID 121295477
CID 121295477
CID 121295528
CID 121295528
CID 121295556
CID 121295556
CID 121295640
CID 121295640
CID 121295641
CID 121295641
CID 145593644
CID 145593644
CID 59374303
CID 59374303
CID 89745403
CID 89745403
CID 148259519
CID 148259519

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane?
The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane (CID 166627767) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane.
What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane?
The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane is CC.C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cc(F)ccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane?
The InChIKey is FLSAFZMZPVVWGY-RSAXXLAASA-N. The full InChI is InChI=1S/C25H21ClFN5O5.C2H6/c1-15(22(33)34)13-32-24(35)30-23(31(25(32)36)14-16-2-4-17(26)5-3-16)29-19-6-8-20(9-7-19)37-21-12-18(27)10-11-28-21;1-2/h2-12,15H,13-14H2,1H3,(H,33,34)(H,29,30,35);1-2H3/t15-;/m0./s1.
What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane?
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane has a molecular weight of 555.99 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid;ethane is sourced from PubChem (CID 166627767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).