2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile

C32H39FN8O4 — CID 121246845

IUPAC2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(C2=NCN=C(Nc3ccc(N4CCN(C5CCOCC5)CC4)cc3)N2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C32H39FN8O4/c33-27-19-41(30(43)20-42)10-7-29(27)45-28-6-1-22(17-23(28)18-34)31-35-21-36-32(38-31)37-24-2-4-25(5-3-24)39-11-13-40(14-12-39)26-8-15-44-16-9-26/h1-6,17,26-27,29,42H,7-16,19-21H2,(H2,35,36,37,38)/t27-,29+/m1/s1
InChIKeyGFYXBGLAXGUEJB-PXJZQJOASA-N
MW618.71 g/mol
LogP1.94
Rot. Bonds7

About 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121246845) has the molecular formula C32H39FN8O4 and a molecular weight of 618.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile
PubChem CID121246845
Molecular FormulaC32H39FN8O4
Molecular Weight618.71 g/mol
Exact Mass618.31
IUPAC Name2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(C2=NCN=C(Nc3ccc(N4CCN(C5CCOCC5)CC4)cc3)N2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C32H39FN8O4/c33-27-19-41(30(43)20-42)10-7-29(27)45-28-6-1-22(17-23(28)18-34)31-35-21-36-32(38-31)37-24-2-4-25(5-3-24)39-11-13-40(14-12-39)26-8-15-44-16-9-26/h1-6,17,26-27,29,42H,7-16,19-21H2,(H2,35,36,37,38)/t27-,29+/m1/s1
InChIKeyGFYXBGLAXGUEJB-PXJZQJOASA-N
XLogP1.94
TPSA138.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile (CID 121246845) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(C2=NCN=C(Nc3ccc(N4CCN(C5CCOCC5)CC4)cc3)N2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is GFYXBGLAXGUEJB-PXJZQJOASA-N. The full InChI is InChI=1S/C32H39FN8O4/c33-27-19-41(30(43)20-42)10-7-29(27)45-28-6-1-22(17-23(28)18-34)31-35-21-36-32(38-31)37-24-2-4-25(5-3-24)39-11-13-40(14-12-39)26-8-15-44-16-9-26/h1-6,17,26-27,29,42H,7-16,19-21H2,(H2,35,36,37,38)/t27-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 618.71 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121246845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).