2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

C32H38F2N8O4 — CID 145052508

IUPAC2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(NC2=NC(c3ccc(O[C@H]4CCN(C(=O)CCO)CC4(F)F)c(C#N)c3)N=CN2)cc1
InChIInChI=1S/C32H38F2N8O4/c1-21-16-40(26-17-45-18-26)11-12-42(21)25-5-3-24(4-6-25)38-31-37-20-36-30(39-31)22-2-7-27(23(14-22)15-35)46-28-8-10-41(19-32(28,33)34)29(44)9-13-43/h2-7,14,20-21,26,28,30,43H,8-13,16-19H2,1H3,(H2,36,37,38,39)/t21-,28-,30?/m0/s1
InChIKeyDBVAMQWGHPMNGY-IDEBOOLYSA-N
MW636.70 g/mol
LogP2.56
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (PubChem CID 145052508) has the molecular formula C32H38F2N8O4 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
PubChem CID145052508
Molecular FormulaC32H38F2N8O4
Molecular Weight636.70 g/mol
Exact Mass636.30
IUPAC Name2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(NC2=NC(c3ccc(O[C@H]4CCN(C(=O)CCO)CC4(F)F)c(C#N)c3)N=CN2)cc1
InChIInChI=1S/C32H38F2N8O4/c1-21-16-40(26-17-45-18-26)11-12-42(21)25-5-3-24(4-6-25)38-31-37-20-36-30(39-31)22-2-7-27(23(14-22)15-35)46-28-8-10-41(19-32(28,33)34)29(44)9-13-43/h2-7,14,20-21,26,28,30,43H,8-13,16-19H2,1H3,(H2,36,37,38,39)/t21-,28-,30?/m0/s1
InChIKeyDBVAMQWGHPMNGY-IDEBOOLYSA-N
XLogP2.56
TPSA138.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (CID 145052508) is 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is C[C@H]1CN(C2COC2)CCN1c1ccc(NC2=NC(c3ccc(O[C@H]4CCN(C(=O)CCO)CC4(F)F)c(C#N)c3)N=CN2)cc1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The InChIKey is DBVAMQWGHPMNGY-IDEBOOLYSA-N. The full InChI is InChI=1S/C32H38F2N8O4/c1-21-16-40(26-17-45-18-26)11-12-42(21)25-5-3-24(4-6-25)38-31-37-20-36-30(39-31)22-2-7-27(23(14-22)15-35)46-28-8-10-41(19-32(28,33)34)29(44)9-13-43/h2-7,14,20-21,26,28,30,43H,8-13,16-19H2,1H3,(H2,36,37,38,39)/t21-,28-,30?/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile has a molecular weight of 636.70 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is sourced from PubChem (CID 145052508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).