methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

C24H27F2N5O4 — CID 11363778

IUPACmethyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCc2cc(F)cc(F)c2)nc(Oc2ccc(OC)cc2)n1
InChIInChI=1S/C24H27F2N5O4/c1-14(2)9-20(21(32)34-4)28-23-29-22(27-13-15-10-16(25)12-17(26)11-15)30-24(31-23)35-19-7-5-18(33-3)6-8-19/h5-8,10-12,14,20H,9,13H2,1-4H3,(H2,27,28,29,30,31)/t20-/m0/s1
InChIKeyZXXWETBCYTZDFT-FQEVSTJZSA-N
MW487.51 g/mol
LogP4.56
Rot. Bonds11

About methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11363778) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11363778
Molecular FormulaC24H27F2N5O4
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC Namemethyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCc2cc(F)cc(F)c2)nc(Oc2ccc(OC)cc2)n1
InChIInChI=1S/C24H27F2N5O4/c1-14(2)9-20(21(32)34-4)28-23-29-22(27-13-15-10-16(25)12-17(26)11-15)30-24(31-23)35-19-7-5-18(33-3)6-8-19/h5-8,10-12,14,20H,9,13H2,1-4H3,(H2,27,28,29,30,31)/t20-/m0/s1
InChIKeyZXXWETBCYTZDFT-FQEVSTJZSA-N
XLogP4.56
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11363778) is methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1nc(NCc2cc(F)cc(F)c2)nc(Oc2ccc(OC)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is ZXXWETBCYTZDFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-14(2)9-20(21(32)34-4)28-23-29-22(27-13-15-10-16(25)12-17(26)11-15)30-24(31-23)35-19-7-5-18(33-3)6-8-19/h5-8,10-12,14,20H,9,13H2,1-4H3,(H2,27,28,29,30,31)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 487.51 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(3,5-difluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11363778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).