2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C30H33FN8O3 — CID 118979953

IUPAC2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C30H33FN8O3/c1-20(40)39-9-8-28(26(31)16-39)42-27-7-2-21(14-22(27)15-32)29-33-19-34-30(36-29)35-23-3-5-24(6-4-23)37-10-12-38(13-11-37)25-17-41-18-25/h2-7,14,19,25-26,28H,8-13,16-18H2,1H3,(H,33,34,35,36)/t26-,28+/m1/s1
InChIKeyVPQDZLMZJWQPHY-IAPPQJPRSA-N
MW572.65 g/mol
LogP3.01
Rot. Bonds7

About 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979953) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979953
Molecular FormulaC30H33FN8O3
Molecular Weight572.65 g/mol
Exact Mass572.27
IUPAC Name2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C30H33FN8O3/c1-20(40)39-9-8-28(26(31)16-39)42-27-7-2-21(14-22(27)15-32)29-33-19-34-30(36-29)35-23-3-5-24(6-4-23)37-10-12-38(13-11-37)25-17-41-18-25/h2-7,14,19,25-26,28H,8-13,16-18H2,1H3,(H,33,34,35,36)/t26-,28+/m1/s1
InChIKeyVPQDZLMZJWQPHY-IAPPQJPRSA-N
XLogP3.01
TPSA119.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979953) is 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is VPQDZLMZJWQPHY-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-20(40)39-9-8-28(26(31)16-39)42-27-7-2-21(14-22(27)15-32)29-33-19-34-30(36-29)35-23-3-5-24(6-4-23)37-10-12-38(13-11-37)25-17-41-18-25/h2-7,14,19,25-26,28H,8-13,16-18H2,1H3,(H,33,34,35,36)/t26-,28+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 572.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-acetyl-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).