4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide

C26H23F2N3O2 — CID 142593479

IUPAC4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide
SMILESCc1cc(OC(F)F)nc(C)c1-c1ccc(C2(NC(=O)c3ccc(C#N)cc3)CCC2)cc1
InChIInChI=1S/C26H23F2N3O2/c1-16-14-22(33-25(27)28)30-17(2)23(16)19-8-10-21(11-9-19)26(12-3-13-26)31-24(32)20-6-4-18(15-29)5-7-20/h4-11,14,25H,3,12-13H2,1-2H3,(H,31,32)
InChIKeyMXJZQIWJGSMNOR-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.65
Rot. Bonds6

About 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide

4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide (PubChem CID 142593479) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide
PubChem CID142593479
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide
SMILESCc1cc(OC(F)F)nc(C)c1-c1ccc(C2(NC(=O)c3ccc(C#N)cc3)CCC2)cc1
InChIInChI=1S/C26H23F2N3O2/c1-16-14-22(33-25(27)28)30-17(2)23(16)19-8-10-21(11-9-19)26(12-3-13-26)31-24(32)20-6-4-18(15-29)5-7-20/h4-11,14,25H,3,12-13H2,1-2H3,(H,31,32)
InChIKeyMXJZQIWJGSMNOR-UHFFFAOYSA-N
XLogP5.65
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide?
The IUPAC name of 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide (CID 142593479) is 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide?
The canonical SMILES for 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide is Cc1cc(OC(F)F)nc(C)c1-c1ccc(C2(NC(=O)c3ccc(C#N)cc3)CCC2)cc1.
What is the InChIKey of 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide?
The InChIKey is MXJZQIWJGSMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c1-16-14-22(33-25(27)28)30-17(2)23(16)19-8-10-21(11-9-19)26(12-3-13-26)31-24(32)20-6-4-18(15-29)5-7-20/h4-11,14,25H,3,12-13H2,1-2H3,(H,31,32).
What are the key properties of 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide?
4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[4-[6-(difluoromethoxy)-2,4-dimethyl-3-pyridinyl]phenyl]cyclobutyl]benzamide is sourced from PubChem (CID 142593479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).