N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide

C33H39FN4O4 — CID 68965569

About N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide

N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide (PubChem CID 68965569) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide
• PubChem CID: 68965569
• Molecular Formula: C33H39FN4O4
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.30
• IUPAC Name: N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide
• SMILES: CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC45CCCC(CC4)N5C)cc3)cc2)cc1F
• InChI: InChI=1S/C33H39FN4O4/c1-4-23(5-2)36-32(40)37-30-17-16-28(21-29(30)34)41-26-14-10-24(11-15-26)35-31(39)22-8-12-27(13-9-22)42-33-19-6-7-25(18-20-33)38(33)3/h8-17,21,23,25H,4-7,18-20H2,1-3H3,(H,35,39)(H2,36,37,40)
• InChIKey: YIWZXMWBBXIICM-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide?

The IUPAC name of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide (CID 68965569) is N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide.

What is the SMILES notation for N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide?

The canonical SMILES for N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC45CCCC(CC4)N5C)cc3)cc2)cc1F.

What is the InChIKey of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide?

The InChIKey is YIWZXMWBBXIICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-4-23(5-2)36-32(40)37-30-17-16-28(21-29(30)34)41-26-14-10-24(11-15-26)35-31(39)22-8-12-27(13-9-22)42-33-19-6-7-25(18-20-33)38(33)3/h8-17,21,23,25H,4-7,18-20H2,1-3H3,(H,35,39)(H2,36,37,40).

What are the key properties of N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide?

N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide has a molecular weight of 574.70 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[(8-methyl-8-azabicyclo[3.2.1]octan-1-yl)oxy]benzamide is sourced from PubChem (CID 68965569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).