N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide

C29H28F3N5O3 — CID 25100112

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide (PubChem CID 25100112) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide
• PubChem CID: 25100112
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC[C@@H](N(C)C)C2)cc1Oc1ncccc1-c1cnco1
• InChI: InChI=1S/C29H28F3N5O3/c1-18-6-7-19(13-25(18)40-28-22(5-4-11-34-28)26-15-33-17-39-26)27(38)35-23-14-20(29(30,31)32)8-9-24(23)37-12-10-21(16-37)36(2)3/h4-9,11,13-15,17,21H,10,12,16H2,1-3H3,(H,35,38)/t21-/m1/s1
• InChIKey: QWWLJCIJGJWNLU-OAQYLSRUSA-N
• XLogP: 6.25
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide?

The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide (CID 25100112) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide.

What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide?

The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC[C@@H](N(C)C)C2)cc1Oc1ncccc1-c1cnco1.

What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide?

The InChIKey is QWWLJCIJGJWNLU-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-18-6-7-19(13-25(18)40-28-22(5-4-11-34-28)26-15-33-17-39-26)27(38)35-23-14-20(29(30,31)32)8-9-24(23)37-12-10-21(16-37)36(2)3/h4-9,11,13-15,17,21H,10,12,16H2,1-3H3,(H,35,38)/t21-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide?

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide has a molecular weight of 551.57 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 25100112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).