cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate

C27H23ClFN5O5 — CID 166150437

IUPACcis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1Cn1c(=O)nc(Nc2ccc(Oc3ccc(F)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H23ClFN5O5/c1-38-24(35)22-12-17(22)15-34-26(36)32-25(33(27(34)37)14-16-2-4-18(28)5-3-16)31-20-7-9-21(10-8-20)39-23-11-6-19(29)13-30-23/h2-11,13,17,22H,12,14-15H2,1H3,(H,31,32,36)/t17-,22+/m0/s1
InChIKeyWGTRBBZQYBGNPI-HTAPYJJXSA-N
MW551.96 g/mol
LogP3.99
Rot. Bonds9

About cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 166150437) has the molecular formula C27H23ClFN5O5 and a molecular weight of 551.96 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID166150437
Molecular FormulaC27H23ClFN5O5
Molecular Weight551.96 g/mol
Exact Mass551.14
IUPAC Namecis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1Cn1c(=O)nc(Nc2ccc(Oc3ccc(F)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H23ClFN5O5/c1-38-24(35)22-12-17(22)15-34-26(36)32-25(33(27(34)37)14-16-2-4-18(28)5-3-16)31-20-7-9-21(10-8-20)39-23-11-6-19(29)13-30-23/h2-11,13,17,22H,12,14-15H2,1H3,(H,31,32,36)/t17-,22+/m0/s1
InChIKeyWGTRBBZQYBGNPI-HTAPYJJXSA-N
XLogP3.99
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate (CID 166150437) is cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1Cn1c(=O)nc(Nc2ccc(Oc3ccc(F)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is WGTRBBZQYBGNPI-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H23ClFN5O5/c1-38-24(35)22-12-17(22)15-34-26(36)32-25(33(27(34)37)14-16-2-4-18(28)5-3-16)31-20-7-9-21(10-8-20)39-23-11-6-19(29)13-30-23/h2-11,13,17,22H,12,14-15H2,1H3,(H,31,32,36)/t17-,22+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 551.96 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166150437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).