N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide

C27H25F2N3O3 — CID 150407559

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide (PubChem CID 150407559) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide
• PubChem CID: 150407559
• Molecular Formula: C27H25F2N3O3
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.19
• IUPAC Name: N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide
• SMILES: COc1ccc(C)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
• InChI: InChI=1S/C27H25F2N3O3/c1-17-3-7-25(34-2)21(13-17)27(33)31-23-14-18(16-30)4-6-24(23)32-11-9-20(10-12-32)35-26-8-5-19(28)15-22(26)29/h3-8,13-15,20H,9-12H2,1-2H3,(H,31,33)
• InChIKey: HFCBVQYBMOWFTL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide?

The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide (CID 150407559) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide.

What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide?

The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide is COc1ccc(C)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1.

What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide?

The InChIKey is HFCBVQYBMOWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-17-3-7-25(34-2)21(13-17)27(33)31-23-14-18(16-30)4-6-24(23)32-11-9-20(10-12-32)35-26-8-5-19(28)15-22(26)29/h3-8,13-15,20H,9-12H2,1-2H3,(H,31,33).

What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide?

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide has a molecular weight of 477.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 150407559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).