2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C34H41FN8O5 — CID 118978946

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C34H41FN8O5/c1-22(44)33(45)43-12-9-30(27(35)20-43)48-29-6-3-23(17-24(29)19-36)32-37-21-38-34(40-32)39-25-4-5-28(31(18-25)46-2)42-10-7-26(8-11-42)41-13-15-47-16-14-41/h3-6,17-18,21-22,26-27,30,44H,7-16,20H2,1-2H3,(H,37,38,39,40)/t22-,27+,30-/m0/s1
InChIKeyJDINGZWJTZKCCG-OQTGDVNSSA-N
MW660.75 g/mol
LogP3.16
Rot. Bonds9

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978946) has the molecular formula C34H41FN8O5 and a molecular weight of 660.75 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118978946
Molecular FormulaC34H41FN8O5
Molecular Weight660.75 g/mol
Exact Mass660.32
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C34H41FN8O5/c1-22(44)33(45)43-12-9-30(27(35)20-43)48-29-6-3-23(17-24(29)19-36)32-37-21-38-34(40-32)39-25-4-5-28(31(18-25)46-2)42-10-7-26(8-11-42)41-13-15-47-16-14-41/h3-6,17-18,21-22,26-27,30,44H,7-16,20H2,1-2H3,(H,37,38,39,40)/t22-,27+,30-/m0/s1
InChIKeyJDINGZWJTZKCCG-OQTGDVNSSA-N
XLogP3.16
TPSA149.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978946) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is JDINGZWJTZKCCG-OQTGDVNSSA-N. The full InChI is InChI=1S/C34H41FN8O5/c1-22(44)33(45)43-12-9-30(27(35)20-43)48-29-6-3-23(17-24(29)19-36)32-37-21-38-34(40-32)39-25-4-5-28(31(18-25)46-2)42-10-7-26(8-11-42)41-13-15-47-16-14-41/h3-6,17-18,21-22,26-27,30,44H,7-16,20H2,1-2H3,(H,37,38,39,40)/t22-,27+,30-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 660.75 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).