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

C32H36F2N8O4 — CID 118979024

IUPAC2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5CCOCC5)CC4)c(F)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C32H36F2N8O4/c33-25-16-23(2-3-27(25)41-11-9-40(10-12-41)24-6-13-45-14-7-24)38-32-37-20-36-31(39-32)21-1-4-28(22(15-21)17-35)46-29-5-8-42(18-26(29)34)30(44)19-43/h1-4,15-16,20,24,26,29,43H,5-14,18-19H2,(H,36,37,38,39)/t26-,29+/m1/s1
InChIKeyRQHCLCYNRFVASZ-UHSQPCAPSA-N
MW634.69 g/mol
LogP2.90
Rot. Bonds8

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

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979024) has the molecular formula C32H36F2N8O4 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979024
Molecular FormulaC32H36F2N8O4
Molecular Weight634.69 g/mol
Exact Mass634.28
IUPAC Name2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5CCOCC5)CC4)c(F)c3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C32H36F2N8O4/c33-25-16-23(2-3-27(25)41-11-9-40(10-12-41)24-6-13-45-14-7-24)38-32-37-20-36-31(39-32)21-1-4-28(22(15-21)17-35)46-29-5-8-42(18-26(29)34)30(44)19-43/h1-4,15-16,20,24,26,29,43H,5-14,18-19H2,(H,36,37,38,39)/t26-,29+/m1/s1
InChIKeyRQHCLCYNRFVASZ-UHSQPCAPSA-N
XLogP2.90
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979024) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-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-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5CCOCC5)CC4)c(F)c3)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-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is RQHCLCYNRFVASZ-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H36F2N8O4/c33-25-16-23(2-3-27(25)41-11-9-40(10-12-41)24-6-13-45-14-7-24)38-32-37-20-36-31(39-32)21-1-4-28(22(15-21)17-35)46-29-5-8-42(18-26(29)34)30(44)19-43/h1-4,15-16,20,24,26,29,43H,5-14,18-19H2,(H,36,37,38,39)/t26-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 634.69 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 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-[4-[3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).