4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile

C30H35N5O — CID 70907824

IUPAC4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile
SMILESCCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3C)c(CC)cc2C2CCC2)n[nH]1
InChIInChI=1S/C30H35N5O/c1-4-21-16-25(23-7-6-8-23)27(29-32-28(5-2)33-34-29)17-26(21)30(36)35-14-13-24(15-19(35)3)22-11-9-20(18-31)10-12-22/h9-12,16-17,19,23-24H,4-8,13-15H2,1-3H3,(H,32,33,34)
InChIKeyHHBAUYFBMYWEDP-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.14
Rot. Bonds6

About 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile

4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile (PubChem CID 70907824) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile
PubChem CID70907824
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile
SMILESCCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3C)c(CC)cc2C2CCC2)n[nH]1
InChIInChI=1S/C30H35N5O/c1-4-21-16-25(23-7-6-8-23)27(29-32-28(5-2)33-34-29)17-26(21)30(36)35-14-13-24(15-19(35)3)22-11-9-20(18-31)10-12-22/h9-12,16-17,19,23-24H,4-8,13-15H2,1-3H3,(H,32,33,34)
InChIKeyHHBAUYFBMYWEDP-UHFFFAOYSA-N
XLogP6.14
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile (CID 70907824) is 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile is CCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3C)c(CC)cc2C2CCC2)n[nH]1.
What is the InChIKey of 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile?
The InChIKey is HHBAUYFBMYWEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-4-21-16-25(23-7-6-8-23)27(29-32-28(5-2)33-34-29)17-26(21)30(36)35-14-13-24(15-19(35)3)22-11-9-20(18-31)10-12-22/h9-12,16-17,19,23-24H,4-8,13-15H2,1-3H3,(H,32,33,34).
What are the key properties of 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile?
4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile has a molecular weight of 481.64 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-2-ethyl-5-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-2-methylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 70907824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).