4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile

C28H28F2N4O2 — CID 175663993

IUPAC4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)o1
InChIInChI=1S/C28H28F2N4O2/c1-3-25-32-33-26(36-25)24-13-22(17(2)12-23(24)21-14-28(29,30)15-21)27(35)34-10-8-20(9-11-34)19-6-4-18(16-31)5-7-19/h4-7,12-13,20-21H,3,8-11,14-15H2,1-2H3
InChIKeyPHZUBESGJFNHOA-UHFFFAOYSA-N
MW490.55 g/mol
LogP6.01
Rot. Bonds5

About 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 175663993) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID175663993
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)o1
InChIInChI=1S/C28H28F2N4O2/c1-3-25-32-33-26(36-25)24-13-22(17(2)12-23(24)21-14-28(29,30)15-21)27(35)34-10-8-20(9-11-34)19-6-4-18(16-31)5-7-19/h4-7,12-13,20-21H,3,8-11,14-15H2,1-2H3
InChIKeyPHZUBESGJFNHOA-UHFFFAOYSA-N
XLogP6.01
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile (CID 175663993) is 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile is CCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)o1.
What is the InChIKey of 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is PHZUBESGJFNHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-3-25-32-33-26(36-25)24-13-22(17(2)12-23(24)21-14-28(29,30)15-21)27(35)34-10-8-20(9-11-34)19-6-4-18(16-31)5-7-19/h4-7,12-13,20-21H,3,8-11,14-15H2,1-2H3.
What are the key properties of 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 490.55 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3,3-difluorocyclobutyl)-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 175663993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).