4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile

C27H29N5O2 — CID 90066850

IUPAC4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCCO2)n[nH]1
InChIInChI=1S/C27H29N5O2/c1-17-14-23(25-4-3-13-34-25)24(26-29-18(2)30-31-26)15-22(17)27(33)32-11-9-21(10-12-32)20-7-5-19(16-28)6-8-20/h5-8,14-15,21,25H,3-4,9-13H2,1-2H3,(H,29,30,31)
InChIKeyVBZDQAAZWZQAJG-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.83
Rot. Bonds4

About 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 90066850) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID90066850
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCCO2)n[nH]1
InChIInChI=1S/C27H29N5O2/c1-17-14-23(25-4-3-13-34-25)24(26-29-18(2)30-31-26)15-22(17)27(33)32-11-9-21(10-12-32)20-7-5-19(16-28)6-8-20/h5-8,14-15,21,25H,3-4,9-13H2,1-2H3,(H,29,30,31)
InChIKeyVBZDQAAZWZQAJG-UHFFFAOYSA-N
XLogP4.83
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 90066850) is 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile is Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCCO2)n[nH]1.
What is the InChIKey of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is VBZDQAAZWZQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-17-14-23(25-4-3-13-34-25)24(26-29-18(2)30-31-26)15-22(17)27(33)32-11-9-21(10-12-32)20-7-5-19(16-28)6-8-20/h5-8,14-15,21,25H,3-4,9-13H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 455.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(oxolan-2-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 90066850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).